SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.............))).........._ nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.............))).........._ nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.............))).........._ nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.............))).........._ nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.............))).........._ nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.............))).........._ nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.............))).........._ nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.............))).........._ nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.............))).........._ nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.1-30-54f0e2d4/inputs/seq.fa: 1 curr_seq: _GGGGACACAGCAACACACCCACCCACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGACACAGCAACACACCCACCCACCAGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((.............))).........._ nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 3.579392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3.579392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.393749 (E_RNA) where: Base-Base interactions energy: -2.980 where: short stacking energy: -2.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 117.973 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 3.579392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3.579392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.393749 (E_RNA) where: Base-Base interactions energy: -2.980 where: short stacking energy: -2.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 117.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 3.579392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3.579392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.393749 (E_RNA) where: Base-Base interactions energy: -2.980 where: short stacking energy: -2.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 117.973 (S_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: 3.579392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3.579392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.393749 (E_RNA) where: Base-Base interactions energy: -2.980 where: short stacking energy: -2.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 117.973 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 3.579392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3.579392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.393749 (E_RNA) where: Base-Base interactions energy: -2.980 where: short stacking energy: -2.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 117.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 3.579392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3.579392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.393749 (E_RNA) where: Base-Base interactions energy: -2.980 where: short stacking energy: -2.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 117.973 (S_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: 3.579392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3.579392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.393749 (E_RNA) where: Base-Base interactions energy: -2.980 where: short stacking energy: -2.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 117.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 3.579392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3.579392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.393749 (E_RNA) where: Base-Base interactions energy: -2.980 where: short stacking energy: -2.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 117.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 3.579392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3.579392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.393749 (E_RNA) where: Base-Base interactions energy: -2.980 where: short stacking energy: -2.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 117.973 (S_DIST_RNA) chem. 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: 3.579392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3.579392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.393749 (E_RNA) where: Base-Base interactions energy: -2.980 where: short stacking energy: -2.980 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 117.973 (S_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: -261.311365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.311365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.518042 (E_RNA) where: Base-Base interactions energy: -158.140 where: short stacking energy: -103.884 Base-Backbone interact. energy: -0.237 local terms energy: -105.141109 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -230.167615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.167615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.174952 (E_RNA) where: Base-Base interactions energy: -141.340 where: short stacking energy: -69.999 Base-Backbone interact. energy: -0.151 local terms energy: -88.684742 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -216.668989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.668989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.671928 (E_RNA) where: Base-Base interactions energy: -127.748 where: short stacking energy: -81.912 Base-Backbone interact. energy: 0.131 local terms energy: -89.055060 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -177.677208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.677208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.233433 (E_RNA) where: Base-Base interactions energy: -91.445 where: short stacking energy: -50.636 Base-Backbone interact. energy: -0.237 local terms energy: -88.550945 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -161.534805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.534805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.281803 (E_RNA) where: Base-Base interactions energy: -95.236 where: short stacking energy: -58.704 Base-Backbone interact. energy: -1.636 local terms energy: -68.409830 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -181.139001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.139001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.181985 (E_RNA) where: Base-Base interactions energy: -111.017 where: short stacking energy: -56.745 Base-Backbone interact. energy: -0.630 local terms energy: -69.535624 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -8.010 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -177.694752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.694752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.705116 (E_RNA) where: Base-Base interactions energy: -103.643 where: short stacking energy: -63.525 Base-Backbone interact. energy: -0.223 local terms energy: -73.838585 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -172.429068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.429068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.683297 (E_RNA) where: Base-Base interactions energy: -99.042 where: short stacking energy: -60.222 Base-Backbone interact. energy: -0.767 local terms energy: -73.873796 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -7.417 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -185.675092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.675092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.090482 (E_RNA) where: Base-Base interactions energy: -125.627 where: short stacking energy: -52.566 Base-Backbone interact. energy: -0.261 local terms energy: -60.202412 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -4.637 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -157.333205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.333205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.447682 (E_RNA) where: Base-Base interactions energy: -90.418 where: short stacking energy: -51.116 Base-Backbone interact. energy: -0.180 local terms energy: -66.848871 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -8.574 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -261.046539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.046539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.476525 (E_RNA) where: Base-Base interactions energy: -155.493 where: short stacking energy: -88.709 Base-Backbone interact. energy: 0.034 local terms energy: -108.017530 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -243.748053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.748053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.748053 (E_RNA) where: Base-Base interactions energy: -149.286 where: short stacking energy: -76.898 Base-Backbone interact. energy: -0.097 local terms energy: -94.364868 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -253.029278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.029278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.070139 (E_RNA) where: Base-Base interactions energy: -163.017 where: short stacking energy: -80.155 Base-Backbone interact. energy: -0.324 local terms energy: -89.728298 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -11.976 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -187.723580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.723580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.237572 (E_RNA) where: Base-Base interactions energy: -118.280 where: short stacking energy: -65.562 Base-Backbone interact. energy: 0.004 local terms energy: -70.961919 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -10.189 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -199.882904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.882904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.882904 (E_RNA) where: Base-Base interactions energy: -115.660 where: short stacking energy: -63.831 Base-Backbone interact. energy: -0.501 local terms energy: -83.722181 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -12.275 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -220.446074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.446074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.556268 (E_RNA) where: Base-Base interactions energy: -139.592 where: short stacking energy: -77.208 Base-Backbone interact. energy: -0.806 local terms energy: -80.158214 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -217.983255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.983255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.983255 (E_RNA) where: Base-Base interactions energy: -124.974 where: short stacking energy: -64.113 Base-Backbone interact. energy: -0.002 local terms energy: -93.007621 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -14.195 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -200.027883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.027883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.064935 (E_RNA) where: Base-Base interactions energy: -121.050 where: short stacking energy: -63.898 Base-Backbone interact. energy: 1.594 local terms energy: -80.608762 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -11.309 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -157.244853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.244853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.328631 (E_RNA) where: Base-Base interactions energy: -97.846 where: short stacking energy: -46.462 Base-Backbone interact. energy: -0.040 local terms energy: -61.442930 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: 2.454 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -167.075000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.075000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.331344 (E_RNA) where: Base-Base interactions energy: -84.925 where: short stacking energy: -49.803 Base-Backbone interact. energy: -0.167 local terms energy: -82.239107 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -12.910 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -260.579371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.579371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.571040 (E_RNA) where: Base-Base interactions energy: -162.054 where: short stacking energy: -92.667 Base-Backbone interact. energy: -0.244 local terms energy: -100.273262 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 1.992 (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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -248.765960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.765960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.903215 (E_RNA) where: Base-Base interactions energy: -153.650 where: short stacking energy: -75.768 Base-Backbone interact. energy: -0.270 local terms energy: -94.982741 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -253.389949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.389949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.389949 (E_RNA) where: Base-Base interactions energy: -165.942 where: short stacking energy: -84.211 Base-Backbone interact. energy: 0.339 local terms energy: -87.787169 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -16.265 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: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -208.394624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.394624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.399361 (E_RNA) where: Base-Base interactions energy: -130.711 where: short stacking energy: -61.883 Base-Backbone interact. energy: 0.587 local terms energy: -78.275146 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -228.539109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.539109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.553868 (E_RNA) where: Base-Base interactions energy: -135.668 where: short stacking energy: -74.770 Base-Backbone interact. energy: -0.352 local terms energy: -92.533854 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -209.294743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.294743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.911006 (E_RNA) where: Base-Base interactions energy: -134.045 where: short stacking energy: -67.891 Base-Backbone interact. energy: -0.340 local terms energy: -76.525797 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -6.596 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -197.172163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.172163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.173690 (E_RNA) where: Base-Base interactions energy: -118.895 where: short stacking energy: -56.768 Base-Backbone interact. energy: -0.272 local terms energy: -78.006232 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -181.289592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.289592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.289592 (E_RNA) where: Base-Base interactions energy: -107.847 where: short stacking energy: -62.613 Base-Backbone interact. energy: -0.505 local terms energy: -72.937571 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -13.717 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -163.329352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.329352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.377072 (E_RNA) where: Base-Base interactions energy: -96.195 where: short stacking energy: -53.541 Base-Backbone interact. energy: -0.359 local terms energy: -66.822536 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -6.190 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -173.814934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.814934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.814934 (E_RNA) where: Base-Base interactions energy: -108.548 where: short stacking energy: -42.030 Base-Backbone interact. energy: -0.730 local terms energy: -64.537683 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: 0.147 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -263.568737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.568737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.452213 (E_RNA) where: Base-Base interactions energy: -173.745 where: short stacking energy: -94.678 Base-Backbone interact. energy: -0.613 local terms energy: -91.094629 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -18.245 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -281.078426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.078426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.083156 (E_RNA) where: Base-Base interactions energy: -179.368 where: short stacking energy: -81.488 Base-Backbone interact. energy: -0.103 local terms energy: -101.612561 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -228.585518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.585518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.729753 (E_RNA) where: Base-Base interactions energy: -135.514 where: short stacking energy: -73.547 Base-Backbone interact. energy: 0.001 local terms energy: -93.216978 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -16.190 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -228.714055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.714055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.791357 (E_RNA) where: Base-Base interactions energy: -142.750 where: short stacking energy: -78.368 Base-Backbone interact. energy: -0.424 local terms energy: -85.617412 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -15.999 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -218.016065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.016065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.046569 (E_RNA) where: Base-Base interactions energy: -131.456 where: short stacking energy: -71.218 Base-Backbone interact. energy: -0.775 local terms energy: -85.815622 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -12.600 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -205.392175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.392175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.801972 (E_RNA) where: Base-Base interactions energy: -128.379 where: short stacking energy: -62.056 Base-Backbone interact. energy: -0.172 local terms energy: -79.251153 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -178.665874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.665874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.743095 (E_RNA) where: Base-Base interactions energy: -108.480 where: short stacking energy: -62.445 Base-Backbone interact. energy: -0.239 local terms energy: -70.024200 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -189.387100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.387100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.470723 (E_RNA) where: Base-Base interactions energy: -117.226 where: short stacking energy: -65.215 Base-Backbone interact. energy: -0.041 local terms energy: -74.203595 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -13.668 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -165.887835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.887835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.907879 (E_RNA) where: Base-Base interactions energy: -101.306 where: short stacking energy: -59.290 Base-Backbone interact. energy: -0.505 local terms energy: -64.096968 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -171.538758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.538758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.813167 (E_RNA) where: Base-Base interactions energy: -108.920 where: short stacking energy: -43.053 Base-Backbone interact. energy: -0.206 local terms energy: -62.686865 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -3.830 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -270.112884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.112884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.179277 (E_RNA) where: Base-Base interactions energy: -172.578 where: short stacking energy: -86.563 Base-Backbone interact. energy: -0.065 local terms energy: -97.536344 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -262.245331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.245331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.118415 (E_RNA) where: Base-Base interactions energy: -167.228 where: short stacking energy: -90.713 Base-Backbone interact. energy: -0.495 local terms energy: -96.394552 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -247.887665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.887665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.941300 (E_RNA) where: Base-Base interactions energy: -149.497 where: short stacking energy: -88.806 Base-Backbone interact. energy: -0.077 local terms energy: -98.367809 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -237.417335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.417335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.417335 (E_RNA) where: Base-Base interactions energy: -145.155 where: short stacking energy: -84.094 Base-Backbone interact. energy: -0.040 local terms energy: -92.222107 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -224.031242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.031242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.031242 (E_RNA) where: Base-Base interactions energy: -148.115 where: short stacking energy: -67.008 Base-Backbone interact. energy: -0.996 local terms energy: -74.919697 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -189.681902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.681902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.373970 (E_RNA) where: Base-Base interactions energy: -120.531 where: short stacking energy: -57.577 Base-Backbone interact. energy: -0.516 local terms energy: -70.327444 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -11.267 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -192.570502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.570502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.653426 (E_RNA) where: Base-Base interactions energy: -119.503 where: short stacking energy: -57.336 Base-Backbone interact. energy: -0.477 local terms energy: -74.673165 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -172.084785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.084785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.161180 (E_RNA) where: Base-Base interactions energy: -94.522 where: short stacking energy: -59.702 Base-Backbone interact. energy: -0.094 local terms energy: -77.545401 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -13.095 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -184.316649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.316649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.407906 (E_RNA) where: Base-Base interactions energy: -107.632 where: short stacking energy: -49.626 Base-Backbone interact. energy: -0.308 local terms energy: -76.467340 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -9.405 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -173.030149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.030149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.030149 (E_RNA) where: Base-Base interactions energy: -97.523 where: short stacking energy: -59.847 Base-Backbone interact. energy: -0.095 local terms energy: -75.412697 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -10.922 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -267.981051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.981051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.981051 (E_RNA) where: Base-Base interactions energy: -162.322 where: short stacking energy: -90.732 Base-Backbone interact. energy: -0.045 local terms energy: -105.613790 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -265.564226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.564226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.632208 (E_RNA) where: Base-Base interactions energy: -161.701 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.219 local terms energy: -103.711808 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -245.347131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.347131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.383677 (E_RNA) where: Base-Base interactions energy: -158.460 where: short stacking energy: -81.288 Base-Backbone interact. energy: -0.504 local terms energy: -89.419756 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -250.457532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.457532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.564791 (E_RNA) where: Base-Base interactions energy: -155.092 where: short stacking energy: -90.117 Base-Backbone interact. energy: -0.011 local terms energy: -95.462075 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -23.350 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: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -198.621332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.621332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.660311 (E_RNA) where: Base-Base interactions energy: -122.097 where: short stacking energy: -53.692 Base-Backbone interact. energy: 0.480 local terms energy: -77.043046 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -8.676 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -199.682298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.682298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.547578 (E_RNA) where: Base-Base interactions energy: -128.956 where: short stacking energy: -66.868 Base-Backbone interact. energy: -0.082 local terms energy: -72.509427 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -10.746 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -193.051377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.051377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.409561 (E_RNA) where: Base-Base interactions energy: -112.375 where: short stacking energy: -62.678 Base-Backbone interact. energy: -0.193 local terms energy: -82.841433 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -204.326207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.326207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.326207 (E_RNA) where: Base-Base interactions energy: -123.250 where: short stacking energy: -58.231 Base-Backbone interact. energy: -0.215 local terms energy: -80.861236 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -12.845 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -162.582574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.582574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.689729 (E_RNA) where: Base-Base interactions energy: -93.120 where: short stacking energy: -40.482 Base-Backbone interact. energy: -0.416 local terms energy: -69.153933 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -177.194346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.194346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.791118 (E_RNA) where: Base-Base interactions energy: -111.591 where: short stacking energy: -52.606 Base-Backbone interact. energy: 0.782 local terms energy: -67.982216 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -289.173081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.173081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.173081 (E_RNA) where: Base-Base interactions energy: -187.273 where: short stacking energy: -96.730 Base-Backbone interact. energy: -0.020 local terms energy: -101.879762 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -267.404968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.404968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.404968 (E_RNA) where: Base-Base interactions energy: -160.752 where: short stacking energy: -95.946 Base-Backbone interact. energy: -0.104 local terms energy: -106.548634 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -25.372 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: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -227.607322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.607322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.964830 (E_RNA) where: Base-Base interactions energy: -143.009 where: short stacking energy: -73.014 Base-Backbone interact. energy: -0.161 local terms energy: -85.795306 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -12.383 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -222.470647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.470647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.458318 (E_RNA) where: Base-Base interactions energy: -130.990 where: short stacking energy: -77.790 Base-Backbone interact. energy: -0.093 local terms energy: -93.375521 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -19.905 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: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -214.641637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.641637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.641637 (E_RNA) where: Base-Base interactions energy: -116.115 where: short stacking energy: -60.997 Base-Backbone interact. energy: -0.291 local terms energy: -98.236571 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -208.012755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.012755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.574105 (E_RNA) where: Base-Base interactions energy: -124.901 where: short stacking energy: -63.692 Base-Backbone interact. energy: 0.387 local terms energy: -85.060291 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -191.236978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.236978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.722566 (E_RNA) where: Base-Base interactions energy: -114.343 where: short stacking energy: -68.996 Base-Backbone interact. energy: -0.875 local terms energy: -77.504365 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -177.976608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.976608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.981748 (E_RNA) where: Base-Base interactions energy: -108.889 where: short stacking energy: -54.914 Base-Backbone interact. energy: 1.298 local terms energy: -70.390624 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -13.371 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -174.618859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.618859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.750290 (E_RNA) where: Base-Base interactions energy: -103.254 where: short stacking energy: -53.265 Base-Backbone interact. energy: -0.896 local terms energy: -72.599357 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -161.448740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.448740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.448740 (E_RNA) where: Base-Base interactions energy: -97.761 where: short stacking energy: -43.778 Base-Backbone interact. energy: -0.095 local terms energy: -63.592702 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -5.738 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: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -278.836323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.836323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.836323 (E_RNA) where: Base-Base interactions energy: -180.879 where: short stacking energy: -90.396 Base-Backbone interact. energy: -0.014 local terms energy: -97.943328 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -23.788 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -276.230411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.230411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.230411 (E_RNA) where: Base-Base interactions energy: -166.881 where: short stacking energy: -92.864 Base-Backbone interact. energy: -0.113 local terms energy: -109.236251 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -31.338 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: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -244.482947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.482947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.093608 (E_RNA) where: Base-Base interactions energy: -152.241 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.076 local terms energy: -94.776249 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 2.611 (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: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -215.778423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.778423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.148893 (E_RNA) where: Base-Base interactions energy: -136.326 where: short stacking energy: -72.023 Base-Backbone interact. energy: -0.025 local terms energy: -79.797380 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -15.370 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: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -201.465101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.465101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.542523 (E_RNA) where: Base-Base interactions energy: -112.222 where: short stacking energy: -70.144 Base-Backbone interact. energy: -0.125 local terms energy: -89.195465 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -209.929938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.929938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.689287 (E_RNA) where: Base-Base interactions energy: -126.334 where: short stacking energy: -54.129 Base-Backbone interact. energy: -0.518 local terms energy: -85.837323 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -182.427853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.427853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.234041 (E_RNA) where: Base-Base interactions energy: -113.074 where: short stacking energy: -62.562 Base-Backbone interact. energy: -0.179 local terms energy: -70.981469 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -184.031950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.031950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.106088 (E_RNA) where: Base-Base interactions energy: -111.480 where: short stacking energy: -68.219 Base-Backbone interact. energy: -0.100 local terms energy: -72.525519 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -11.699 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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -177.838574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.838574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.133801 (E_RNA) where: Base-Base interactions energy: -101.177 where: short stacking energy: -51.013 Base-Backbone interact. energy: -0.098 local terms energy: -76.858507 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -11.574 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -171.598912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.598912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.627710 (E_RNA) where: Base-Base interactions energy: -98.758 where: short stacking energy: -52.644 Base-Backbone interact. energy: -0.605 local terms energy: -72.264240 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -6.776 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -14.434 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -287.732289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.732289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.749787 (E_RNA) where: Base-Base interactions energy: -177.396 where: short stacking energy: -85.600 Base-Backbone interact. energy: -1.239 local terms energy: -109.114996 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -25.065 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -286.216389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.216389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.246807 (E_RNA) where: Base-Base interactions energy: -177.528 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.211 local terms energy: -108.507379 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -31.043 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: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -213.943147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.943147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.100508 (E_RNA) where: Base-Base interactions energy: -123.809 where: short stacking energy: -71.164 Base-Backbone interact. energy: -0.549 local terms energy: -89.742054 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -16.865 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: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -217.568013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.568013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.907634 (E_RNA) where: Base-Base interactions energy: -140.317 where: short stacking energy: -70.588 Base-Backbone interact. energy: -0.191 local terms energy: -78.399266 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -199.699014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.699014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.214132 (E_RNA) where: Base-Base interactions energy: -122.334 where: short stacking energy: -68.356 Base-Backbone interact. energy: -0.299 local terms energy: -78.581500 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -215.354792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.354792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.356332 (E_RNA) where: Base-Base interactions energy: -124.652 where: short stacking energy: -74.453 Base-Backbone interact. energy: -0.166 local terms energy: -90.537562 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -15.242 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -183.943367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.943367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.466362 (E_RNA) where: Base-Base interactions energy: -124.909 where: short stacking energy: -56.463 Base-Backbone interact. energy: 0.241 local terms energy: -61.798458 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -192.671008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.671008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.575945 (E_RNA) where: Base-Base interactions energy: -115.919 where: short stacking energy: -51.941 Base-Backbone interact. energy: -0.528 local terms energy: -78.129369 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -160.619367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.619367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.619367 (E_RNA) where: Base-Base interactions energy: -92.475 where: short stacking energy: -39.989 Base-Backbone interact. energy: -0.820 local terms energy: -67.325104 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -7.415 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -156.332438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.332438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.332438 (E_RNA) where: Base-Base interactions energy: -90.244 where: short stacking energy: -47.733 Base-Backbone interact. energy: -0.305 local terms energy: -65.783782 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -2.095 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -273.741793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.741793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.823272 (E_RNA) where: Base-Base interactions energy: -178.140 where: short stacking energy: -80.918 Base-Backbone interact. energy: -0.034 local terms energy: -95.649445 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -264.558450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.558450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.599563 (E_RNA) where: Base-Base interactions energy: -162.015 where: short stacking energy: -90.585 Base-Backbone interact. energy: -0.006 local terms energy: -102.577972 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -219.685513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.685513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.705557 (E_RNA) where: Base-Base interactions energy: -136.979 where: short stacking energy: -78.716 Base-Backbone interact. energy: -0.147 local terms energy: -82.579419 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -219.383849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.383849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.678563 (E_RNA) where: Base-Base interactions energy: -126.166 where: short stacking energy: -70.233 Base-Backbone interact. energy: -0.138 local terms energy: -94.374403 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -14.049 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: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -229.561855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.561855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.080276 (E_RNA) where: Base-Base interactions energy: -144.754 where: short stacking energy: -80.886 Base-Backbone interact. energy: -0.918 local terms energy: -86.408104 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -209.561999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.561999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.639533 (E_RNA) where: Base-Base interactions energy: -132.162 where: short stacking energy: -63.108 Base-Backbone interact. energy: 0.029 local terms energy: -77.506184 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -15.864 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: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -191.179418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.179418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.198159 (E_RNA) where: Base-Base interactions energy: -113.300 where: short stacking energy: -59.534 Base-Backbone interact. energy: -0.303 local terms energy: -77.595174 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -12.832 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -165.418211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.418211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.031297 (E_RNA) where: Base-Base interactions energy: -86.501 where: short stacking energy: -43.226 Base-Backbone interact. energy: -0.447 local terms energy: -80.083001 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -12.530 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: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -166.808737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.808737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.272597 (E_RNA) where: Base-Base interactions energy: -105.492 where: short stacking energy: -54.617 Base-Backbone interact. energy: -0.160 local terms energy: -62.619914 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -167.334966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.334966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.388789 (E_RNA) where: Base-Base interactions energy: -102.571 where: short stacking energy: -50.570 Base-Backbone interact. energy: -0.273 local terms energy: -64.544379 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -5.800 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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -271.246852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.246852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.335448 (E_RNA) where: Base-Base interactions energy: -169.286 where: short stacking energy: -82.827 Base-Backbone interact. energy: 0.205 local terms energy: -102.253945 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -276.096576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.096576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.139574 (E_RNA) where: Base-Base interactions energy: -168.233 where: short stacking energy: -96.540 Base-Backbone interact. energy: -0.496 local terms energy: -107.410711 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -240.631155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.631155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.809588 (E_RNA) where: Base-Base interactions energy: -148.469 where: short stacking energy: -87.178 Base-Backbone interact. energy: 0.216 local terms energy: -94.556890 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -215.983262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.983262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.013621 (E_RNA) where: Base-Base interactions energy: -130.002 where: short stacking energy: -71.346 Base-Backbone interact. energy: -0.063 local terms energy: -85.948635 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -229.035013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.035013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.089691 (E_RNA) where: Base-Base interactions energy: -139.863 where: short stacking energy: -76.796 Base-Backbone interact. energy: -0.082 local terms energy: -91.144491 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -212.725102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.725102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.154899 (E_RNA) where: Base-Base interactions energy: -121.446 where: short stacking energy: -67.523 Base-Backbone interact. energy: 0.790 local terms energy: -93.498911 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -14.896 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -181.419985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.419985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.590824 (E_RNA) where: Base-Base interactions energy: -104.739 where: short stacking energy: -52.776 Base-Backbone interact. energy: -0.320 local terms energy: -76.532043 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -196.733335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.733335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.737813 (E_RNA) where: Base-Base interactions energy: -124.873 where: short stacking energy: -69.841 Base-Backbone interact. energy: -0.107 local terms energy: -71.758142 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -14.708 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: 12 Temperature: 1.300000 Total energy: -169.834531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.834531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.862851 (E_RNA) where: Base-Base interactions energy: -104.809 where: short stacking energy: -51.029 Base-Backbone interact. energy: 1.211 local terms energy: -66.265222 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -3.997 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: 12 Temperature: 1.350000 Total energy: -178.985633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.985633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.366122 (E_RNA) where: Base-Base interactions energy: -109.764 where: short stacking energy: -64.785 Base-Backbone interact. energy: -0.406 local terms energy: -70.195504 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -269.249872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.249872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.249872 (E_RNA) where: Base-Base interactions energy: -169.212 where: short stacking energy: -85.776 Base-Backbone interact. energy: -0.101 local terms energy: -99.936669 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -293.661781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.661781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.663470 (E_RNA) where: Base-Base interactions energy: -188.708 where: short stacking energy: -82.134 Base-Backbone interact. energy: -0.056 local terms energy: -104.899852 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -24.957 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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -244.119054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.119054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.170077 (E_RNA) where: Base-Base interactions energy: -149.464 where: short stacking energy: -89.901 Base-Backbone interact. energy: -0.010 local terms energy: -96.696055 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -221.544578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.544578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.559535 (E_RNA) where: Base-Base interactions energy: -141.690 where: short stacking energy: -59.005 Base-Backbone interact. energy: -0.412 local terms energy: -79.457702 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -189.936555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.936555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.506851 (E_RNA) where: Base-Base interactions energy: -123.158 where: short stacking energy: -65.752 Base-Backbone interact. energy: 0.689 local terms energy: -69.037833 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -9.386 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: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -214.145105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.145105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.246907 (E_RNA) where: Base-Base interactions energy: -130.400 where: short stacking energy: -70.247 Base-Backbone interact. energy: 0.541 local terms energy: -86.388355 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -186.627697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.627697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.658176 (E_RNA) where: Base-Base interactions energy: -109.929 where: short stacking energy: -54.461 Base-Backbone interact. energy: -0.152 local terms energy: -76.577064 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -7.987 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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -179.345052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.345052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.364032 (E_RNA) where: Base-Base interactions energy: -105.561 where: short stacking energy: -61.596 Base-Backbone interact. energy: -0.251 local terms energy: -73.552530 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -183.511273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.511273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.511273 (E_RNA) where: Base-Base interactions energy: -126.278 where: short stacking energy: -57.755 Base-Backbone interact. energy: -0.143 local terms energy: -57.090740 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -150.480333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.480333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.708510 (E_RNA) where: Base-Base interactions energy: -90.542 where: short stacking energy: -42.500 Base-Backbone interact. energy: -0.423 local terms energy: -60.743835 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -2.023 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: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -285.447103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.447103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.491950 (E_RNA) where: Base-Base interactions energy: -182.369 where: short stacking energy: -96.883 Base-Backbone interact. energy: -0.242 local terms energy: -102.880978 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -276.331394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.331394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.395236 (E_RNA) where: Base-Base interactions energy: -165.312 where: short stacking energy: -97.897 Base-Backbone interact. energy: -0.024 local terms energy: -111.059358 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -240.585695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.585695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.585695 (E_RNA) where: Base-Base interactions energy: -144.539 where: short stacking energy: -79.764 Base-Backbone interact. energy: -0.060 local terms energy: -95.987206 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -17.987 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: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -232.017703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.017703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.025534 (E_RNA) where: Base-Base interactions energy: -142.573 where: short stacking energy: -87.654 Base-Backbone interact. energy: -0.135 local terms energy: -90.317579 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -18.015 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -210.753292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.753292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.539283 (E_RNA) where: Base-Base interactions energy: -136.115 where: short stacking energy: -70.546 Base-Backbone interact. energy: -0.351 local terms energy: -77.073333 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -178.204286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.204286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.248634 (E_RNA) where: Base-Base interactions energy: -105.431 where: short stacking energy: -55.211 Base-Backbone interact. energy: -0.586 local terms energy: -72.232081 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -1.897 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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -202.128461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.128461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.195641 (E_RNA) where: Base-Base interactions energy: -112.108 where: short stacking energy: -64.588 Base-Backbone interact. energy: -0.781 local terms energy: -89.306796 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -16.120 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -209.464635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.464635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.464635 (E_RNA) where: Base-Base interactions energy: -123.535 where: short stacking energy: -61.825 Base-Backbone interact. energy: -0.060 local terms energy: -85.870059 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -154.062787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.062787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.300708 (E_RNA) where: Base-Base interactions energy: -88.608 where: short stacking energy: -45.872 Base-Backbone interact. energy: 1.584 local terms energy: -67.276658 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -165.377557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.377557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.999885 (E_RNA) where: Base-Base interactions energy: -109.588 where: short stacking energy: -46.706 Base-Backbone interact. energy: -0.348 local terms energy: -58.063434 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: 5.466 Dist. restrs. and SS energy: 2.622 (S_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: 15 Temperature: 0.900000 Total energy: -271.594344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.594344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.594946 (E_RNA) where: Base-Base interactions energy: -171.386 where: short stacking energy: -89.854 Base-Backbone interact. energy: -0.177 local terms energy: -100.032348 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -247.679361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.679361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.044919 (E_RNA) where: Base-Base interactions energy: -153.835 where: short stacking energy: -91.840 Base-Backbone interact. energy: -0.785 local terms energy: -94.425417 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -22.724 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -255.138811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.138811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.178576 (E_RNA) where: Base-Base interactions energy: -160.336 where: short stacking energy: -96.550 Base-Backbone interact. energy: 0.337 local terms energy: -95.179366 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -24.280 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: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -233.526749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.526749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.584500 (E_RNA) where: Base-Base interactions energy: -148.218 where: short stacking energy: -87.280 Base-Backbone interact. energy: -0.025 local terms energy: -85.341756 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -209.225409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.225409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.231589 (E_RNA) where: Base-Base interactions energy: -129.338 where: short stacking energy: -63.351 Base-Backbone interact. energy: -0.429 local terms energy: -81.464397 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -10.799 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: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -181.143055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.143055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.635606 (E_RNA) where: Base-Base interactions energy: -113.259 where: short stacking energy: -51.221 Base-Backbone interact. energy: -0.705 local terms energy: -68.671488 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -211.042779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.042779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.080702 (E_RNA) where: Base-Base interactions energy: -130.932 where: short stacking energy: -70.319 Base-Backbone interact. energy: -0.049 local terms energy: -80.099542 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -12.680 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: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -171.077246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.077246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.936067 (E_RNA) where: Base-Base interactions energy: -105.826 where: short stacking energy: -48.145 Base-Backbone interact. energy: -0.120 local terms energy: -66.990236 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -195.810590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.810590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.885543 (E_RNA) where: Base-Base interactions energy: -118.336 where: short stacking energy: -57.797 Base-Backbone interact. energy: -0.442 local terms energy: -77.107662 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -12.098 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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -186.139830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.139830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.199063 (E_RNA) where: Base-Base interactions energy: -119.033 where: short stacking energy: -51.904 Base-Backbone interact. energy: -0.102 local terms energy: -67.063549 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -3.063 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: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -262.096485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.096485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.696414 (E_RNA) where: Base-Base interactions energy: -163.171 where: short stacking energy: -92.878 Base-Backbone interact. energy: -0.938 local terms energy: -99.587110 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -21.304 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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -257.806609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.806609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.860403 (E_RNA) where: Base-Base interactions energy: -160.203 where: short stacking energy: -84.097 Base-Backbone interact. energy: -0.823 local terms energy: -96.834794 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -21.440 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -250.386970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.386970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.386970 (E_RNA) where: Base-Base interactions energy: -151.732 where: short stacking energy: -92.724 Base-Backbone interact. energy: -0.006 local terms energy: -98.648756 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -27.754 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -250.915385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.915385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.142204 (E_RNA) where: Base-Base interactions energy: -165.626 where: short stacking energy: -93.920 Base-Backbone interact. energy: -0.196 local terms energy: -85.319732 where: bonds (distance) C4'-P energy: -5.838 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -204.632472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.632472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.482889 (E_RNA) where: Base-Base interactions energy: -118.067 where: short stacking energy: -61.489 Base-Backbone interact. energy: -0.420 local terms energy: -87.995661 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -12.911 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: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -191.001042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.001042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.165660 (E_RNA) where: Base-Base interactions energy: -116.220 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.121 local terms energy: -74.824659 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -8.345 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: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -192.937200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.937200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.462756 (E_RNA) where: Base-Base interactions energy: -117.158 where: short stacking energy: -72.214 Base-Backbone interact. energy: -0.200 local terms energy: -77.104745 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -181.080757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.080757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.158016 (E_RNA) where: Base-Base interactions energy: -111.829 where: short stacking energy: -66.258 Base-Backbone interact. energy: -0.390 local terms energy: -68.938554 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -8.786 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -181.468219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.468219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.468219 (E_RNA) where: Base-Base interactions energy: -112.752 where: short stacking energy: -51.515 Base-Backbone interact. energy: -0.294 local terms energy: -68.422380 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -186.915867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.915867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.330339 (E_RNA) where: Base-Base interactions energy: -108.505 where: short stacking energy: -55.602 Base-Backbone interact. energy: -0.530 local terms energy: -78.295716 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -251.693715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.693715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.836282 (E_RNA) where: Base-Base interactions energy: -158.854 where: short stacking energy: -92.412 Base-Backbone interact. energy: -0.525 local terms energy: -95.457252 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -268.289276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.289276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.343116 (E_RNA) where: Base-Base interactions energy: -173.436 where: short stacking energy: -88.026 Base-Backbone interact. energy: -0.138 local terms energy: -94.769397 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -20.440 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: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -272.470598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.470598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.541750 (E_RNA) where: Base-Base interactions energy: -184.584 where: short stacking energy: -89.659 Base-Backbone interact. energy: -0.029 local terms energy: -87.928395 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -211.333468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.333468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.339669 (E_RNA) where: Base-Base interactions energy: -123.733 where: short stacking energy: -71.255 Base-Backbone interact. energy: -0.037 local terms energy: -89.569658 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -18.354 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: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -241.515596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.515596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.515596 (E_RNA) where: Base-Base interactions energy: -146.209 where: short stacking energy: -84.275 Base-Backbone interact. energy: -0.766 local terms energy: -94.540904 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -20.404 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: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -208.915181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.915181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.960467 (E_RNA) where: Base-Base interactions energy: -125.732 where: short stacking energy: -67.471 Base-Backbone interact. energy: 0.618 local terms energy: -83.847176 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -12.264 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: 17 Temperature: 1.200000 Total energy: -202.215131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.215131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.257431 (E_RNA) where: Base-Base interactions energy: -128.781 where: short stacking energy: -64.705 Base-Backbone interact. energy: -0.296 local terms energy: -73.180192 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -11.480 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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -184.469936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.469936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.469936 (E_RNA) where: Base-Base interactions energy: -108.753 where: short stacking energy: -51.719 Base-Backbone interact. energy: 0.395 local terms energy: -76.111880 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -6.904 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: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -178.673444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.673444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.743344 (E_RNA) where: Base-Base interactions energy: -100.508 where: short stacking energy: -49.722 Base-Backbone interact. energy: -0.376 local terms energy: -77.859805 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -165.276773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.276773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.276773 (E_RNA) where: Base-Base interactions energy: -100.630 where: short stacking energy: -45.789 Base-Backbone interact. energy: -0.109 local terms energy: -64.537826 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -3.147 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -288.184400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.184400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.531000 (E_RNA) where: Base-Base interactions energy: -186.658 where: short stacking energy: -75.789 Base-Backbone interact. energy: -0.246 local terms energy: -101.626910 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -18.511 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: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -251.812644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.812644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.679019 (E_RNA) where: Base-Base interactions energy: -153.000 where: short stacking energy: -79.350 Base-Backbone interact. energy: -0.797 local terms energy: -99.881919 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -254.396588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.396588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.396588 (E_RNA) where: Base-Base interactions energy: -167.381 where: short stacking energy: -81.984 Base-Backbone interact. energy: 1.319 local terms energy: -88.335404 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -223.826437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.826437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.454920 (E_RNA) where: Base-Base interactions energy: -133.915 where: short stacking energy: -62.386 Base-Backbone interact. energy: 0.083 local terms energy: -91.622686 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -14.432 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: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -229.816766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.816766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.829639 (E_RNA) where: Base-Base interactions energy: -141.877 where: short stacking energy: -87.470 Base-Backbone interact. energy: -0.110 local terms energy: -87.842291 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -217.577048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.577048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.656827 (E_RNA) where: Base-Base interactions energy: -127.094 where: short stacking energy: -64.604 Base-Backbone interact. energy: -0.277 local terms energy: -90.286475 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -203.461788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.461788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.481953 (E_RNA) where: Base-Base interactions energy: -116.211 where: short stacking energy: -61.960 Base-Backbone interact. energy: -0.082 local terms energy: -87.189299 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -190.672126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.672126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.798023 (E_RNA) where: Base-Base interactions energy: -109.239 where: short stacking energy: -55.936 Base-Backbone interact. energy: -0.146 local terms energy: -81.412496 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -7.611 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -173.835447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.835447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.975399 (E_RNA) where: Base-Base interactions energy: -102.922 where: short stacking energy: -63.831 Base-Backbone interact. energy: 0.571 local terms energy: -71.624972 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -160.983550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.983550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.997453 (E_RNA) where: Base-Base interactions energy: -90.514 where: short stacking energy: -42.424 Base-Backbone interact. energy: 0.278 local terms energy: -70.761762 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -272.974934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.974934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.404015 (E_RNA) where: Base-Base interactions energy: -170.683 where: short stacking energy: -81.962 Base-Backbone interact. energy: -0.544 local terms energy: -102.176544 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -20.649 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: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -246.522445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.522445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.599201 (E_RNA) where: Base-Base interactions energy: -162.220 where: short stacking energy: -81.123 Base-Backbone interact. energy: -0.115 local terms energy: -85.264212 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -10.205 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -278.368776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.368776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.368776 (E_RNA) where: Base-Base interactions energy: -179.886 where: short stacking energy: -90.201 Base-Backbone interact. energy: 2.961 local terms energy: -101.444463 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -23.799 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: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -242.562826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.562826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.956861 (E_RNA) where: Base-Base interactions energy: -147.480 where: short stacking energy: -76.735 Base-Backbone interact. energy: 1.017 local terms energy: -98.493953 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -224.254515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.254515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.286860 (E_RNA) where: Base-Base interactions energy: -141.058 where: short stacking energy: -82.993 Base-Backbone interact. energy: -0.045 local terms energy: -83.183528 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -19.034 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -214.449529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.449529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.853495 (E_RNA) where: Base-Base interactions energy: -133.689 where: short stacking energy: -63.301 Base-Backbone interact. energy: -0.291 local terms energy: -82.874351 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 2.404 (S_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: 19 Temperature: 1.200000 Total energy: -197.070242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.070242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.159331 (E_RNA) where: Base-Base interactions energy: -122.443 where: short stacking energy: -66.970 Base-Backbone interact. energy: -0.168 local terms energy: -74.548713 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -16.089 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: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -183.073795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.073795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.290786 (E_RNA) where: Base-Base interactions energy: -108.299 where: short stacking energy: -57.410 Base-Backbone interact. energy: -0.494 local terms energy: -74.497885 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -170.541958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.541958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.584955 (E_RNA) where: Base-Base interactions energy: -105.599 where: short stacking energy: -44.613 Base-Backbone interact. energy: 0.224 local terms energy: -65.210626 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -3.617 tors. eta vs tors. theta energy: -10.392 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -174.786820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.786820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.295653 (E_RNA) where: Base-Base interactions energy: -94.801 where: short stacking energy: -56.349 Base-Backbone interact. energy: -0.155 local terms energy: -82.338979 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -269.400416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.400416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.412626 (E_RNA) where: Base-Base interactions energy: -176.117 where: short stacking energy: -86.593 Base-Backbone interact. energy: -0.637 local terms energy: -92.658987 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -252.655508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.655508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.730919 (E_RNA) where: Base-Base interactions energy: -160.713 where: short stacking energy: -85.715 Base-Backbone interact. energy: -0.778 local terms energy: -91.240488 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -20.972 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -255.558678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.558678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.491053 (E_RNA) where: Base-Base interactions energy: -156.675 where: short stacking energy: -82.581 Base-Backbone interact. energy: -0.393 local terms energy: -100.423550 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -253.425263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.425263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.502045 (E_RNA) where: Base-Base interactions energy: -160.080 where: short stacking energy: -65.519 Base-Backbone interact. energy: -0.278 local terms energy: -93.143857 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -220.779151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.779151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.793716 (E_RNA) where: Base-Base interactions energy: -140.324 where: short stacking energy: -64.389 Base-Backbone interact. energy: -0.215 local terms energy: -83.254876 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -196.357419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.357419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.357419 (E_RNA) where: Base-Base interactions energy: -120.352 where: short stacking energy: -61.535 Base-Backbone interact. energy: -0.166 local terms energy: -75.839362 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -205.769422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.769422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.856854 (E_RNA) where: Base-Base interactions energy: -137.732 where: short stacking energy: -73.129 Base-Backbone interact. energy: -0.027 local terms energy: -68.098126 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -12.600 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: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -196.766945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.766945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.766945 (E_RNA) where: Base-Base interactions energy: -116.218 where: short stacking energy: -52.526 Base-Backbone interact. energy: -0.926 local terms energy: -79.622803 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -179.568744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.568744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.657929 (E_RNA) where: Base-Base interactions energy: -107.335 where: short stacking energy: -51.340 Base-Backbone interact. energy: -0.526 local terms energy: -71.797370 where: bonds (distance) C4'-P energy: -6.728 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -166.767530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.767530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.827912 (E_RNA) where: Base-Base interactions energy: -98.379 where: short stacking energy: -50.482 Base-Backbone interact. energy: -0.202 local terms energy: -68.246789 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -2.749 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: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -297.053282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.053282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.367715 (E_RNA) where: Base-Base interactions energy: -196.327 where: short stacking energy: -79.430 Base-Backbone interact. energy: -1.050 local terms energy: -99.990374 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -22.386 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: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -251.529514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.529514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.708848 (E_RNA) where: Base-Base interactions energy: -155.577 where: short stacking energy: -87.020 Base-Backbone interact. energy: -0.193 local terms energy: -97.938701 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -241.733690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.733690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.751875 (E_RNA) where: Base-Base interactions energy: -142.031 where: short stacking energy: -74.793 Base-Backbone interact. energy: 1.108 local terms energy: -100.828751 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -19.051 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: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -207.055029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.055029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.892204 (E_RNA) where: Base-Base interactions energy: -126.621 where: short stacking energy: -79.766 Base-Backbone interact. energy: -0.256 local terms energy: -82.015239 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -14.888 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: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -228.389429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.389429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.411189 (E_RNA) where: Base-Base interactions energy: -141.950 where: short stacking energy: -73.851 Base-Backbone interact. energy: -0.235 local terms energy: -86.226156 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -17.596 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: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -224.726174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.726174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.767099 (E_RNA) where: Base-Base interactions energy: -133.563 where: short stacking energy: -76.490 Base-Backbone interact. energy: 0.075 local terms energy: -91.279275 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -14.605 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: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -192.177532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.177532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.177532 (E_RNA) where: Base-Base interactions energy: -108.900 where: short stacking energy: -64.192 Base-Backbone interact. energy: -0.270 local terms energy: -83.007777 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -183.432524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.432524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.527044 (E_RNA) where: Base-Base interactions energy: -116.281 where: short stacking energy: -51.273 Base-Backbone interact. energy: -0.461 local terms energy: -66.785083 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -5.688 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: 21 Temperature: 1.300000 Total energy: -187.189605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.189605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.485128 (E_RNA) where: Base-Base interactions energy: -101.815 where: short stacking energy: -45.906 Base-Backbone interact. energy: -0.167 local terms energy: -85.503675 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -9.335 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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -160.643810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.643810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.643810 (E_RNA) where: Base-Base interactions energy: -104.442 where: short stacking energy: -47.570 Base-Backbone interact. energy: 0.003 local terms energy: -56.205256 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -5.584 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: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -292.748138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.748138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.084811 (E_RNA) where: Base-Base interactions energy: -186.892 where: short stacking energy: -84.235 Base-Backbone interact. energy: -0.852 local terms energy: -105.339918 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -266.650696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.650696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.419937 (E_RNA) where: Base-Base interactions energy: -164.033 where: short stacking energy: -105.123 Base-Backbone interact. energy: -0.555 local terms energy: -103.832280 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -203.929789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.929789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.702334 (E_RNA) where: Base-Base interactions energy: -117.749 where: short stacking energy: -65.837 Base-Backbone interact. energy: -0.427 local terms energy: -87.526709 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -13.944 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: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -217.566303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.566303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.660343 (E_RNA) where: Base-Base interactions energy: -130.063 where: short stacking energy: -73.297 Base-Backbone interact. energy: 1.146 local terms energy: -88.743397 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -209.530186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.530186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.657862 (E_RNA) where: Base-Base interactions energy: -135.583 where: short stacking energy: -70.835 Base-Backbone interact. energy: -0.661 local terms energy: -73.413503 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -10.308 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: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -208.081416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.081416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.567702 (E_RNA) where: Base-Base interactions energy: -128.996 where: short stacking energy: -71.939 Base-Backbone interact. energy: -0.155 local terms energy: -81.416505 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -190.006619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.006619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.006619 (E_RNA) where: Base-Base interactions energy: -108.732 where: short stacking energy: -55.557 Base-Backbone interact. energy: -0.065 local terms energy: -81.209888 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -172.948483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.948483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.948483 (E_RNA) where: Base-Base interactions energy: -93.248 where: short stacking energy: -47.142 Base-Backbone interact. energy: 0.614 local terms energy: -80.314736 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -175.831082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.831082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.831082 (E_RNA) where: Base-Base interactions energy: -107.619 where: short stacking energy: -57.535 Base-Backbone interact. energy: -0.201 local terms energy: -68.011047 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -175.078007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.078007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.113267 (E_RNA) where: Base-Base interactions energy: -105.348 where: short stacking energy: -64.620 Base-Backbone interact. energy: -1.386 local terms energy: -68.380070 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -3.262 tors. eta vs tors. theta energy: -18.577 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: 23 Temperature: 0.900000 Total energy: -297.721757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.721757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.890197 (E_RNA) where: Base-Base interactions energy: -194.526 where: short stacking energy: -85.481 Base-Backbone interact. energy: -0.746 local terms energy: -102.618549 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -26.776 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: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -274.671967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.671967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.869332 (E_RNA) where: Base-Base interactions energy: -173.000 where: short stacking energy: -89.381 Base-Backbone interact. energy: -0.356 local terms energy: -103.512689 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -21.435 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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -241.066988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.066988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.088926 (E_RNA) where: Base-Base interactions energy: -147.045 where: short stacking energy: -88.505 Base-Backbone interact. energy: -0.009 local terms energy: -94.034453 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -249.236228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.236228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.236228 (E_RNA) where: Base-Base interactions energy: -151.218 where: short stacking energy: -80.926 Base-Backbone interact. energy: -0.234 local terms energy: -97.783767 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -17.312 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: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -200.554065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.554065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.571855 (E_RNA) where: Base-Base interactions energy: -126.730 where: short stacking energy: -62.054 Base-Backbone interact. energy: -0.268 local terms energy: -73.573837 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -224.230092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.230092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.972877 (E_RNA) where: Base-Base interactions energy: -131.708 where: short stacking energy: -85.771 Base-Backbone interact. energy: -0.049 local terms energy: -94.215485 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -169.527425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.527425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.678208 (E_RNA) where: Base-Base interactions energy: -92.611 where: short stacking energy: -51.580 Base-Backbone interact. energy: -0.538 local terms energy: -76.528639 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -222.885840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.885840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.937404 (E_RNA) where: Base-Base interactions energy: -145.202 where: short stacking energy: -67.579 Base-Backbone interact. energy: -0.449 local terms energy: -77.286665 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -162.295918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.295918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.312647 (E_RNA) where: Base-Base interactions energy: -93.986 where: short stacking energy: -51.535 Base-Backbone interact. energy: -0.499 local terms energy: -67.828387 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -161.825854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.825854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.894357 (E_RNA) where: Base-Base interactions energy: -88.544 where: short stacking energy: -47.194 Base-Backbone interact. energy: -0.268 local terms energy: -73.082512 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -6.022 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: 24 Temperature: 0.900000 Total energy: -297.794726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.794726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.799400 (E_RNA) where: Base-Base interactions energy: -195.334 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.111 local terms energy: -102.354853 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -259.779670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.779670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.518531 (E_RNA) where: Base-Base interactions energy: -159.597 where: short stacking energy: -83.826 Base-Backbone interact. energy: -0.381 local terms energy: -101.540991 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -234.975290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.975290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.999205 (E_RNA) where: Base-Base interactions energy: -139.215 where: short stacking energy: -76.008 Base-Backbone interact. energy: -0.318 local terms energy: -95.465943 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -17.768 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: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -240.233173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.233173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.451580 (E_RNA) where: Base-Base interactions energy: -155.698 where: short stacking energy: -71.435 Base-Backbone interact. energy: -0.621 local terms energy: -84.132190 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -13.926 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -235.368129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.368129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.771493 (E_RNA) where: Base-Base interactions energy: -144.205 where: short stacking energy: -84.302 Base-Backbone interact. energy: -0.413 local terms energy: -93.153313 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -198.807906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.807906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.927470 (E_RNA) where: Base-Base interactions energy: -116.642 where: short stacking energy: -55.458 Base-Backbone interact. energy: 0.222 local terms energy: -82.507400 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -10.452 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -201.575190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.575190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.589021 (E_RNA) where: Base-Base interactions energy: -124.012 where: short stacking energy: -61.988 Base-Backbone interact. energy: -0.261 local terms energy: -77.315888 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -11.164 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: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -180.272194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.272194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.561142 (E_RNA) where: Base-Base interactions energy: -105.643 where: short stacking energy: -57.343 Base-Backbone interact. energy: -0.343 local terms energy: -75.575748 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -174.434107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.434107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.579741 (E_RNA) where: Base-Base interactions energy: -103.371 where: short stacking energy: -61.290 Base-Backbone interact. energy: -0.875 local terms energy: -71.334295 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -172.287852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.287852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.591776 (E_RNA) where: Base-Base interactions energy: -104.572 where: short stacking energy: -44.694 Base-Backbone interact. energy: 2.391 local terms energy: -72.411091 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -307.293015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.293015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.302228 (E_RNA) where: Base-Base interactions energy: -203.662 where: short stacking energy: -91.958 Base-Backbone interact. energy: -1.260 local terms energy: -102.380460 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -25.338 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: 25 Temperature: 0.950000 Total energy: -256.416014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.416014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.604632 (E_RNA) where: Base-Base interactions energy: -164.184 where: short stacking energy: -87.846 Base-Backbone interact. energy: -0.238 local terms energy: -94.182812 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -238.269301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.269301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.280651 (E_RNA) where: Base-Base interactions energy: -149.173 where: short stacking energy: -88.358 Base-Backbone interact. energy: 0.087 local terms energy: -89.194943 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -232.593207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.593207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.916409 (E_RNA) where: Base-Base interactions energy: -152.665 where: short stacking energy: -54.277 Base-Backbone interact. energy: -0.596 local terms energy: -79.654667 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -12.562 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: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -225.005195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.005195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.071559 (E_RNA) where: Base-Base interactions energy: -131.095 where: short stacking energy: -68.782 Base-Backbone interact. energy: -0.227 local terms energy: -93.749304 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -13.710 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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -215.028849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.028849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.077618 (E_RNA) where: Base-Base interactions energy: -128.402 where: short stacking energy: -70.819 Base-Backbone interact. energy: -0.817 local terms energy: -85.858499 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -18.485 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: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -177.155834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.155834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.265570 (E_RNA) where: Base-Base interactions energy: -104.483 where: short stacking energy: -66.610 Base-Backbone interact. energy: -0.193 local terms energy: -72.589476 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -170.936678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.936678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.264909 (E_RNA) where: Base-Base interactions energy: -112.011 where: short stacking energy: -49.932 Base-Backbone interact. energy: -0.346 local terms energy: -60.907680 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -163.056059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.056059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.903893 (E_RNA) where: Base-Base interactions energy: -100.409 where: short stacking energy: -51.905 Base-Backbone interact. energy: -0.031 local terms energy: -64.463806 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -155.487842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.487842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.553921 (E_RNA) where: Base-Base interactions energy: -92.806 where: short stacking energy: -46.475 Base-Backbone interact. energy: -0.189 local terms energy: -62.559333 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -2.758 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: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -268.570914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.570914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.275308 (E_RNA) where: Base-Base interactions energy: -176.579 where: short stacking energy: -98.202 Base-Backbone interact. energy: -0.435 local terms energy: -94.260400 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 2.704 (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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -303.246112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.246112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.303980 (E_RNA) where: Base-Base interactions energy: -196.536 where: short stacking energy: -97.313 Base-Backbone interact. energy: -0.212 local terms energy: -106.556019 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -255.249715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.249715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.269155 (E_RNA) where: Base-Base interactions energy: -155.019 where: short stacking energy: -89.864 Base-Backbone interact. energy: -0.063 local terms energy: -100.187450 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -23.139 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: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -245.974157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.974157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.177593 (E_RNA) where: Base-Base interactions energy: -148.279 where: short stacking energy: -87.607 Base-Backbone interact. energy: 0.645 local terms energy: -98.544160 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -226.166388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.166388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.166388 (E_RNA) where: Base-Base interactions energy: -138.768 where: short stacking energy: -76.856 Base-Backbone interact. energy: -0.206 local terms energy: -87.192084 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -16.906 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: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -216.822445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.822445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.830240 (E_RNA) where: Base-Base interactions energy: -134.916 where: short stacking energy: -71.119 Base-Backbone interact. energy: 0.695 local terms energy: -82.609108 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -175.770716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.770716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.719064 (E_RNA) where: Base-Base interactions energy: -110.053 where: short stacking energy: -62.089 Base-Backbone interact. energy: 2.832 local terms energy: -70.498669 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -164.853000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.853000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.886370 (E_RNA) where: Base-Base interactions energy: -95.844 where: short stacking energy: -50.719 Base-Backbone interact. energy: 1.960 local terms energy: -71.001890 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -7.293 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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -167.274111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.274111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.308340 (E_RNA) where: Base-Base interactions energy: -95.888 where: short stacking energy: -46.873 Base-Backbone interact. energy: -0.252 local terms energy: -71.168100 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -4.912 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: 26 Temperature: 1.350000 Total energy: -170.692097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.692097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.717705 (E_RNA) where: Base-Base interactions energy: -94.105 where: short stacking energy: -49.081 Base-Backbone interact. energy: -0.120 local terms energy: -76.492234 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -3.962 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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -281.820890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.820890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.590868 (E_RNA) where: Base-Base interactions energy: -174.062 where: short stacking energy: -98.527 Base-Backbone interact. energy: -0.663 local terms energy: -108.865824 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -294.200321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.200321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.200321 (E_RNA) where: Base-Base interactions energy: -199.431 where: short stacking energy: -83.965 Base-Backbone interact. energy: 0.030 local terms energy: -94.798432 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -235.833847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.833847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.861815 (E_RNA) where: Base-Base interactions energy: -135.675 where: short stacking energy: -73.923 Base-Backbone interact. energy: -1.036 local terms energy: -99.150671 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -226.277065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.277065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.277065 (E_RNA) where: Base-Base interactions energy: -139.954 where: short stacking energy: -78.054 Base-Backbone interact. energy: 1.971 local terms energy: -88.293606 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -217.838258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.838258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.884140 (E_RNA) where: Base-Base interactions energy: -131.664 where: short stacking energy: -80.452 Base-Backbone interact. energy: -0.124 local terms energy: -86.096124 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -13.825 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -203.747184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.747184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.066721 (E_RNA) where: Base-Base interactions energy: -119.404 where: short stacking energy: -56.710 Base-Backbone interact. energy: -0.203 local terms energy: -86.459199 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 2.320 (S_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: 27 Temperature: 1.200000 Total energy: -193.128504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.128504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.162832 (E_RNA) where: Base-Base interactions energy: -116.139 where: short stacking energy: -65.619 Base-Backbone interact. energy: -0.129 local terms energy: -76.894363 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -13.101 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: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -172.735598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.735598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.387151 (E_RNA) where: Base-Base interactions energy: -112.176 where: short stacking energy: -53.655 Base-Backbone interact. energy: -0.933 local terms energy: -61.277775 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -7.556 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: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -166.108773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.108773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.127776 (E_RNA) where: Base-Base interactions energy: -104.179 where: short stacking energy: -49.291 Base-Backbone interact. energy: -0.212 local terms energy: -61.736742 where: bonds (distance) C4'-P energy: -5.683 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -159.136404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.136404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.803937 (E_RNA) where: Base-Base interactions energy: -93.325 where: short stacking energy: -45.541 Base-Backbone interact. energy: 2.088 local terms energy: -69.567293 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -1.114 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: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -296.374120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.374120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.374120 (E_RNA) where: Base-Base interactions energy: -190.475 where: short stacking energy: -91.276 Base-Backbone interact. energy: -0.174 local terms energy: -105.725693 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -276.832325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.832325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.742387 (E_RNA) where: Base-Base interactions energy: -171.808 where: short stacking energy: -100.728 Base-Backbone interact. energy: -1.471 local terms energy: -105.463607 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -24.387 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: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -247.761706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.761706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.810046 (E_RNA) where: Base-Base interactions energy: -155.655 where: short stacking energy: -84.078 Base-Backbone interact. energy: -0.440 local terms energy: -91.715653 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -218.587251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.587251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.587251 (E_RNA) where: Base-Base interactions energy: -136.487 where: short stacking energy: -66.552 Base-Backbone interact. energy: -0.153 local terms energy: -81.946955 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -11.666 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: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -226.008636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.008636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.528899 (E_RNA) where: Base-Base interactions energy: -142.961 where: short stacking energy: -82.266 Base-Backbone interact. energy: 1.105 local terms energy: -86.673484 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -198.935222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.935222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.951090 (E_RNA) where: Base-Base interactions energy: -127.254 where: short stacking energy: -56.128 Base-Backbone interact. energy: 0.646 local terms energy: -72.343028 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -8.980 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: 28 Temperature: 1.200000 Total energy: -183.336399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.336399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.377256 (E_RNA) where: Base-Base interactions energy: -110.691 where: short stacking energy: -47.472 Base-Backbone interact. energy: -0.718 local terms energy: -71.967655 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -9.368 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -3.252 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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -189.778771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.778771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.778771 (E_RNA) where: Base-Base interactions energy: -116.739 where: short stacking energy: -60.844 Base-Backbone interact. energy: 0.391 local terms energy: -73.430791 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -9.706 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: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -169.166848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.166848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.166848 (E_RNA) where: Base-Base interactions energy: -98.118 where: short stacking energy: -56.791 Base-Backbone interact. energy: -0.175 local terms energy: -70.873414 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -8.142 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -155.969488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.969488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.057171 (E_RNA) where: Base-Base interactions energy: -79.757 where: short stacking energy: -39.375 Base-Backbone interact. energy: 0.047 local terms energy: -76.346920 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -6.723 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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -299.761499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.761499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.940541 (E_RNA) where: Base-Base interactions energy: -195.214 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.306 local terms energy: -104.420177 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -261.613045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.613045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.711152 (E_RNA) where: Base-Base interactions energy: -167.877 where: short stacking energy: -85.440 Base-Backbone interact. energy: -0.763 local terms energy: -93.071018 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -19.290 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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -233.700054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.700054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.736949 (E_RNA) where: Base-Base interactions energy: -149.973 where: short stacking energy: -78.996 Base-Backbone interact. energy: -0.127 local terms energy: -83.637210 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -18.697 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: 29 Temperature: 1.050000 Total energy: -233.815883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.815883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.844598 (E_RNA) where: Base-Base interactions energy: -141.782 where: short stacking energy: -78.558 Base-Backbone interact. energy: -0.692 local terms energy: -91.370255 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -221.344006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.344006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.066335 (E_RNA) where: Base-Base interactions energy: -137.711 where: short stacking energy: -67.737 Base-Backbone interact. energy: -0.383 local terms energy: -85.972200 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 2.722 (S_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: 29 Temperature: 1.150000 Total energy: -203.976220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.976220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.034673 (E_RNA) where: Base-Base interactions energy: -123.686 where: short stacking energy: -64.128 Base-Backbone interact. energy: -0.759 local terms energy: -79.589399 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -12.140 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -218.149971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.149971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.220793 (E_RNA) where: Base-Base interactions energy: -130.903 where: short stacking energy: -63.223 Base-Backbone interact. energy: 0.587 local terms energy: -87.904974 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -14.135 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: 29 Temperature: 1.250000 Total energy: -175.124304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.124304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.124304 (E_RNA) where: Base-Base interactions energy: -105.309 where: short stacking energy: -65.148 Base-Backbone interact. energy: -0.479 local terms energy: -69.336224 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -10.380 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: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -174.909988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.909988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.025195 (E_RNA) where: Base-Base interactions energy: -100.748 where: short stacking energy: -60.558 Base-Backbone interact. energy: -0.203 local terms energy: -74.074482 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -15.036 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: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -177.444883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.444883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.136300 (E_RNA) where: Base-Base interactions energy: -113.963 where: short stacking energy: -51.535 Base-Backbone interact. energy: -0.184 local terms energy: -65.988881 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -6.973 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: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -279.018315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.018315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.018315 (E_RNA) where: Base-Base interactions energy: -184.914 where: short stacking energy: -83.253 Base-Backbone interact. energy: -0.220 local terms energy: -93.884525 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -269.952788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.952788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.980729 (E_RNA) where: Base-Base interactions energy: -173.719 where: short stacking energy: -89.695 Base-Backbone interact. energy: -1.105 local terms energy: -95.156917 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -240.583816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.583816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.583816 (E_RNA) where: Base-Base interactions energy: -143.964 where: short stacking energy: -79.514 Base-Backbone interact. energy: -0.144 local terms energy: -96.475027 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -237.461406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.461406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.530979 (E_RNA) where: Base-Base interactions energy: -157.169 where: short stacking energy: -77.283 Base-Backbone interact. energy: -0.054 local terms energy: -80.308457 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -16.699 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: 30 Temperature: 1.100000 Total energy: -230.356373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.356373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.754575 (E_RNA) where: Base-Base interactions energy: -136.288 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.048 local terms energy: -94.418653 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -22.134 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -218.663608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.663608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.748140 (E_RNA) where: Base-Base interactions energy: -136.221 where: short stacking energy: -79.046 Base-Backbone interact. energy: -0.220 local terms energy: -84.307488 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -20.242 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: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -210.649925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.649925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.857241 (E_RNA) where: Base-Base interactions energy: -132.960 where: short stacking energy: -65.481 Base-Backbone interact. energy: -0.699 local terms energy: -77.198447 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -166.866824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.866824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.866824 (E_RNA) where: Base-Base interactions energy: -88.765 where: short stacking energy: -47.371 Base-Backbone interact. energy: -0.236 local terms energy: -77.865896 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -173.868796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.868796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.209331 (E_RNA) where: Base-Base interactions energy: -100.484 where: short stacking energy: -58.857 Base-Backbone interact. energy: -0.281 local terms energy: -73.444664 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -8.564 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: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -174.012114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.012114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.012114 (E_RNA) where: Base-Base interactions energy: -107.130 where: short stacking energy: -49.665 Base-Backbone interact. energy: -0.374 local terms energy: -66.508019 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -4.784 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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -280.454749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.454749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.955227 (E_RNA) where: Base-Base interactions energy: -181.526 where: short stacking energy: -89.094 Base-Backbone interact. energy: -0.029 local terms energy: -99.399884 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -274.650490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.650490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.969929 (E_RNA) where: Base-Base interactions energy: -178.899 where: short stacking energy: -88.392 Base-Backbone interact. energy: 0.048 local terms energy: -96.118442 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -22.163 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: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -256.046680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.046680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.046680 (E_RNA) where: Base-Base interactions energy: -162.370 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.146 local terms energy: -93.530800 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -14.832 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: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -229.871151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.871151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.288739 (E_RNA) where: Base-Base interactions energy: -147.400 where: short stacking energy: -68.543 Base-Backbone interact. energy: -0.265 local terms energy: -82.623994 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -19.602 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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -217.869780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.869780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.962688 (E_RNA) where: Base-Base interactions energy: -132.274 where: short stacking energy: -66.284 Base-Backbone interact. energy: -0.069 local terms energy: -85.619735 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -18.154 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: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -234.594439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.594439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.628073 (E_RNA) where: Base-Base interactions energy: -144.463 where: short stacking energy: -77.797 Base-Backbone interact. energy: -0.102 local terms energy: -90.063380 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -198.968889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.968889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.227036 (E_RNA) where: Base-Base interactions energy: -126.038 where: short stacking energy: -67.117 Base-Backbone interact. energy: -0.236 local terms energy: -74.953242 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -175.264732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.264732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.288684 (E_RNA) where: Base-Base interactions energy: -107.436 where: short stacking energy: -44.332 Base-Backbone interact. energy: -1.005 local terms energy: -66.847303 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -0.709 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: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -184.144878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.144878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.144878 (E_RNA) where: Base-Base interactions energy: -109.633 where: short stacking energy: -51.007 Base-Backbone interact. energy: -0.137 local terms energy: -74.375136 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -7.921 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: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -168.790054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.790054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.790054 (E_RNA) where: Base-Base interactions energy: -92.299 where: short stacking energy: -46.149 Base-Backbone interact. energy: -0.202 local terms energy: -76.288666 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -279.704410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.704410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.166238 (E_RNA) where: Base-Base interactions energy: -180.655 where: short stacking energy: -77.590 Base-Backbone interact. energy: -0.492 local terms energy: -99.019639 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -19.116 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: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -271.260194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.260194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.282562 (E_RNA) where: Base-Base interactions energy: -166.226 where: short stacking energy: -103.111 Base-Backbone interact. energy: -0.009 local terms energy: -105.047253 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -232.576599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.576599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.576993 (E_RNA) where: Base-Base interactions energy: -141.622 where: short stacking energy: -75.789 Base-Backbone interact. energy: -0.443 local terms energy: -90.511855 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -228.219677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.219677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.387144 (E_RNA) where: Base-Base interactions energy: -134.860 where: short stacking energy: -75.457 Base-Backbone interact. energy: -0.517 local terms energy: -93.010643 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -15.996 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: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -202.703421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.703421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.773752 (E_RNA) where: Base-Base interactions energy: -120.770 where: short stacking energy: -61.299 Base-Backbone interact. energy: -0.333 local terms energy: -81.670926 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -11.385 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: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -188.802635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.802635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.819632 (E_RNA) where: Base-Base interactions energy: -107.457 where: short stacking energy: -62.717 Base-Backbone interact. energy: -0.044 local terms energy: -81.319287 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -11.653 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: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -199.853049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.853049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.881029 (E_RNA) where: Base-Base interactions energy: -115.820 where: short stacking energy: -58.167 Base-Backbone interact. energy: -0.531 local terms energy: -83.530199 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -172.538385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.538385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.573312 (E_RNA) where: Base-Base interactions energy: -99.834 where: short stacking energy: -62.438 Base-Backbone interact. energy: 2.683 local terms energy: -75.421902 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -193.365753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.365753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.427810 (E_RNA) where: Base-Base interactions energy: -107.947 where: short stacking energy: -66.111 Base-Backbone interact. energy: -0.028 local terms energy: -86.453095 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -164.194757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.194757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.438957 (E_RNA) where: Base-Base interactions energy: -100.622 where: short stacking energy: -38.784 Base-Backbone interact. energy: -0.917 local terms energy: -62.899578 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: 1.384 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: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -294.364640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.364640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.233236 (E_RNA) where: Base-Base interactions energy: -186.239 where: short stacking energy: -98.562 Base-Backbone interact. energy: -1.558 local terms energy: -107.436317 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -22.414 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -266.660920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.660920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.660920 (E_RNA) where: Base-Base interactions energy: -158.171 where: short stacking energy: -95.929 Base-Backbone interact. energy: -0.016 local terms energy: -108.474106 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -239.156919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.156919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.600813 (E_RNA) where: Base-Base interactions energy: -160.016 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.255 local terms energy: -79.329883 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -243.950164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.950164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.950164 (E_RNA) where: Base-Base interactions energy: -140.902 where: short stacking energy: -79.928 Base-Backbone interact. energy: -0.605 local terms energy: -102.443239 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -18.131 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: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -209.894172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.894172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.894172 (E_RNA) where: Base-Base interactions energy: -126.303 where: short stacking energy: -72.287 Base-Backbone interact. energy: -0.216 local terms energy: -83.374914 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -229.973802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.973802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.050446 (E_RNA) where: Base-Base interactions energy: -140.241 where: short stacking energy: -70.554 Base-Backbone interact. energy: -0.192 local terms energy: -89.617449 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -19.331 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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -183.751020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.751020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.224819 (E_RNA) where: Base-Base interactions energy: -115.135 where: short stacking energy: -65.683 Base-Backbone interact. energy: -0.058 local terms energy: -69.031860 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -166.063663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.063663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.063663 (E_RNA) where: Base-Base interactions energy: -89.441 where: short stacking energy: -46.228 Base-Backbone interact. energy: -1.033 local terms energy: -75.590325 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -9.755 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: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -179.122790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.122790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.004240 (E_RNA) where: Base-Base interactions energy: -108.973 where: short stacking energy: -57.286 Base-Backbone interact. energy: -1.183 local terms energy: -71.847926 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -169.781501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.781501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.781501 (E_RNA) where: Base-Base interactions energy: -100.315 where: short stacking energy: -51.682 Base-Backbone interact. energy: -0.365 local terms energy: -69.101131 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -2.375 tors. eta vs tors. theta energy: -8.176 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: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -257.744322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.744322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.821701 (E_RNA) where: Base-Base interactions energy: -157.969 where: short stacking energy: -86.199 Base-Backbone interact. energy: -0.175 local terms energy: -99.677963 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -283.389556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.389556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.012880 (E_RNA) where: Base-Base interactions energy: -180.839 where: short stacking energy: -94.724 Base-Backbone interact. energy: -0.123 local terms energy: -103.051345 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -231.215363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.215363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.215363 (E_RNA) where: Base-Base interactions energy: -142.799 where: short stacking energy: -76.202 Base-Backbone interact. energy: -0.255 local terms energy: -88.161207 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -243.992554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.992554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.992554 (E_RNA) where: Base-Base interactions energy: -147.762 where: short stacking energy: -83.682 Base-Backbone interact. energy: -0.088 local terms energy: -96.143040 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -19.321 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -226.319601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.319601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.385434 (E_RNA) where: Base-Base interactions energy: -133.899 where: short stacking energy: -74.062 Base-Backbone interact. energy: -0.168 local terms energy: -92.318330 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -215.555805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.555805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.564965 (E_RNA) where: Base-Base interactions energy: -132.442 where: short stacking energy: -61.082 Base-Backbone interact. energy: -0.188 local terms energy: -82.934603 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -195.961293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.961293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.060587 (E_RNA) where: Base-Base interactions energy: -107.850 where: short stacking energy: -63.466 Base-Backbone interact. energy: -0.900 local terms energy: -87.309697 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -169.834668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.834668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.461746 (E_RNA) where: Base-Base interactions energy: -87.797 where: short stacking energy: -57.568 Base-Backbone interact. energy: -0.270 local terms energy: -82.394590 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -179.278728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.278728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.347444 (E_RNA) where: Base-Base interactions energy: -111.749 where: short stacking energy: -53.525 Base-Backbone interact. energy: -0.319 local terms energy: -67.279974 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -10.691 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: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -167.190326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.190326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.329953 (E_RNA) where: Base-Base interactions energy: -96.323 where: short stacking energy: -55.602 Base-Backbone interact. energy: -0.116 local terms energy: -70.890870 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -9.845 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -271.567741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.567741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.580664 (E_RNA) where: Base-Base interactions energy: -169.988 where: short stacking energy: -93.479 Base-Backbone interact. energy: -0.064 local terms energy: -101.529052 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -258.609363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.609363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.609363 (E_RNA) where: Base-Base interactions energy: -169.171 where: short stacking energy: -86.979 Base-Backbone interact. energy: -0.764 local terms energy: -88.674565 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -248.983786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.983786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.008045 (E_RNA) where: Base-Base interactions energy: -153.860 where: short stacking energy: -87.666 Base-Backbone interact. energy: -0.631 local terms energy: -94.517433 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -227.774825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.774825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.774825 (E_RNA) where: Base-Base interactions energy: -141.664 where: short stacking energy: -78.805 Base-Backbone interact. energy: 2.030 local terms energy: -88.140677 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -17.335 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: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -239.040892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.040892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.195300 (E_RNA) where: Base-Base interactions energy: -145.382 where: short stacking energy: -77.366 Base-Backbone interact. energy: -0.081 local terms energy: -93.732379 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -226.487439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.487439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.566914 (E_RNA) where: Base-Base interactions energy: -131.225 where: short stacking energy: -66.841 Base-Backbone interact. energy: -0.017 local terms energy: -95.325629 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -18.433 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -184.454029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.454029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.648546 (E_RNA) where: Base-Base interactions energy: -102.488 where: short stacking energy: -57.712 Base-Backbone interact. energy: -0.258 local terms energy: -81.903148 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -10.361 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: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -179.389173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.389173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.389779 (E_RNA) where: Base-Base interactions energy: -112.512 where: short stacking energy: -48.195 Base-Backbone interact. energy: 2.517 local terms energy: -69.394396 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -3.091 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -177.075481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.075481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.207773 (E_RNA) where: Base-Base interactions energy: -95.363 where: short stacking energy: -42.576 Base-Backbone interact. energy: -0.049 local terms energy: -81.795775 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -9.500 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: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -164.001602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.001602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.001602 (E_RNA) where: Base-Base interactions energy: -93.369 where: short stacking energy: -43.284 Base-Backbone interact. energy: -0.127 local terms energy: -70.505699 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -15.186 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: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -275.860172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.860172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.867048 (E_RNA) where: Base-Base interactions energy: -174.647 where: short stacking energy: -96.520 Base-Backbone interact. energy: -0.755 local terms energy: -100.464863 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -22.394 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: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -249.742116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.742116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.742116 (E_RNA) where: Base-Base interactions energy: -154.528 where: short stacking energy: -88.817 Base-Backbone interact. energy: -0.702 local terms energy: -94.512226 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -268.831153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.831153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.951372 (E_RNA) where: Base-Base interactions energy: -169.868 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.089 local terms energy: -98.995012 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -254.331507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.331507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.331507 (E_RNA) where: Base-Base interactions energy: -150.278 where: short stacking energy: -77.879 Base-Backbone interact. energy: -0.315 local terms energy: -103.738527 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -228.611285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.611285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.867211 (E_RNA) where: Base-Base interactions energy: -140.203 where: short stacking energy: -77.888 Base-Backbone interact. energy: 0.026 local terms energy: -88.690186 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -221.565265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.565265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.104029 (E_RNA) where: Base-Base interactions energy: -136.739 where: short stacking energy: -63.619 Base-Backbone interact. energy: -0.079 local terms energy: -87.285552 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -202.586320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.586320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.717020 (E_RNA) where: Base-Base interactions energy: -118.913 where: short stacking energy: -61.392 Base-Backbone interact. energy: -0.646 local terms energy: -83.158054 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -185.991704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.991704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.998594 (E_RNA) where: Base-Base interactions energy: -117.206 where: short stacking energy: -57.717 Base-Backbone interact. energy: -0.188 local terms energy: -68.604714 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -10.097 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -163.953448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.953448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.051633 (E_RNA) where: Base-Base interactions energy: -90.405 where: short stacking energy: -47.264 Base-Backbone interact. energy: -0.759 local terms energy: -73.887561 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -4.907 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: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -170.589288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.589288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.589288 (E_RNA) where: Base-Base interactions energy: -102.276 where: short stacking energy: -49.061 Base-Backbone interact. energy: -0.668 local terms energy: -67.645893 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -3.892 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: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -265.252437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.252437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.308854 (E_RNA) where: Base-Base interactions energy: -155.551 where: short stacking energy: -92.272 Base-Backbone interact. energy: -1.231 local terms energy: -108.526095 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -270.236246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.236246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.247112 (E_RNA) where: Base-Base interactions energy: -162.244 where: short stacking energy: -95.898 Base-Backbone interact. energy: -0.150 local terms energy: -107.853316 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -264.307698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.307698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.330186 (E_RNA) where: Base-Base interactions energy: -165.831 where: short stacking energy: -78.895 Base-Backbone interact. energy: 0.562 local terms energy: -99.060235 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -20.034 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: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -254.423813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.423813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.493078 (E_RNA) where: Base-Base interactions energy: -161.523 where: short stacking energy: -80.131 Base-Backbone interact. energy: -0.078 local terms energy: -92.892300 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -230.038652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.038652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.038652 (E_RNA) where: Base-Base interactions energy: -137.436 where: short stacking energy: -87.429 Base-Backbone interact. energy: -0.932 local terms energy: -91.670721 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.000 (S_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: 37 Temperature: 1.150000 Total energy: -214.890866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.890866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.911458 (E_RNA) where: Base-Base interactions energy: -128.398 where: short stacking energy: -67.880 Base-Backbone interact. energy: -0.157 local terms energy: -86.356333 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -14.136 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -207.632406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.632406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.521171 (E_RNA) where: Base-Base interactions energy: -121.610 where: short stacking energy: -54.834 Base-Backbone interact. energy: -0.232 local terms energy: -87.679691 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -15.942 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: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -175.809545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.809545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.870854 (E_RNA) where: Base-Base interactions energy: -104.475 where: short stacking energy: -65.647 Base-Backbone interact. energy: -0.954 local terms energy: -70.442182 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -165.599122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.599122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.336979 (E_RNA) where: Base-Base interactions energy: -98.606 where: short stacking energy: -47.827 Base-Backbone interact. energy: -0.620 local terms energy: -68.111033 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -5.243 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: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -166.901618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.901618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.918667 (E_RNA) where: Base-Base interactions energy: -100.585 where: short stacking energy: -37.991 Base-Backbone interact. energy: 2.402 local terms energy: -68.734969 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -1.493 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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -275.486784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.486784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.501897 (E_RNA) where: Base-Base interactions energy: -175.498 where: short stacking energy: -87.807 Base-Backbone interact. energy: -0.638 local terms energy: -99.366661 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -262.035237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.035237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.127333 (E_RNA) where: Base-Base interactions energy: -159.425 where: short stacking energy: -91.760 Base-Backbone interact. energy: -0.451 local terms energy: -102.250550 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -24.844 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -243.012162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.012162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.097691 (E_RNA) where: Base-Base interactions energy: -139.717 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.004 local terms energy: -103.376295 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -232.376726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.376726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.410553 (E_RNA) where: Base-Base interactions energy: -147.525 where: short stacking energy: -79.456 Base-Backbone interact. energy: -0.283 local terms energy: -84.602603 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -16.857 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: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -225.163191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.163191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.214651 (E_RNA) where: Base-Base interactions energy: -138.714 where: short stacking energy: -69.835 Base-Backbone interact. energy: -0.673 local terms energy: -85.827563 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -223.571677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.571677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.610490 (E_RNA) where: Base-Base interactions energy: -137.211 where: short stacking energy: -75.511 Base-Backbone interact. energy: -0.332 local terms energy: -86.068227 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -17.492 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: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -206.485256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.485256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.795803 (E_RNA) where: Base-Base interactions energy: -125.864 where: short stacking energy: -62.791 Base-Backbone interact. energy: -0.277 local terms energy: -82.654886 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -194.384573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.384573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.384573 (E_RNA) where: Base-Base interactions energy: -113.073 where: short stacking energy: -57.884 Base-Backbone interact. energy: -0.123 local terms energy: -81.189364 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -184.973742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.973742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.885130 (E_RNA) where: Base-Base interactions energy: -103.693 where: short stacking energy: -50.631 Base-Backbone interact. energy: -0.174 local terms energy: -83.017644 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -6.529 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: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -164.474309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.474309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.585280 (E_RNA) where: Base-Base interactions energy: -96.037 where: short stacking energy: -41.964 Base-Backbone interact. energy: 0.072 local terms energy: -68.620181 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -1.996 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: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -282.828201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.828201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.846890 (E_RNA) where: Base-Base interactions energy: -172.696 where: short stacking energy: -105.637 Base-Backbone interact. energy: -0.010 local terms energy: -110.141183 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -255.167357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.167357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.167357 (E_RNA) where: Base-Base interactions energy: -163.360 where: short stacking energy: -92.793 Base-Backbone interact. energy: -0.171 local terms energy: -91.636565 where: bonds (distance) C4'-P energy: -10.292 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -260.971746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.971746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.007951 (E_RNA) where: Base-Base interactions energy: -149.247 where: short stacking energy: -93.970 Base-Backbone interact. energy: -0.000 local terms energy: -111.761043 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -30.782 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -224.495339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.495339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.495339 (E_RNA) where: Base-Base interactions energy: -140.668 where: short stacking energy: -74.755 Base-Backbone interact. energy: -0.036 local terms energy: -83.791327 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -18.571 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -215.936238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.936238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.936238 (E_RNA) where: Base-Base interactions energy: -136.769 where: short stacking energy: -74.983 Base-Backbone interact. energy: -0.256 local terms energy: -78.911272 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -219.373468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.373468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.373468 (E_RNA) where: Base-Base interactions energy: -140.553 where: short stacking energy: -77.182 Base-Backbone interact. energy: -0.069 local terms energy: -78.750727 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -185.020157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.020157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.106711 (E_RNA) where: Base-Base interactions energy: -103.659 where: short stacking energy: -53.510 Base-Backbone interact. energy: -0.691 local terms energy: -80.756536 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -13.726 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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -166.270864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.270864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.280892 (E_RNA) where: Base-Base interactions energy: -93.778 where: short stacking energy: -45.310 Base-Backbone interact. energy: -0.311 local terms energy: -72.191914 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -1.317 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: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -195.033697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.033697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.954423 (E_RNA) where: Base-Base interactions energy: -122.165 where: short stacking energy: -61.189 Base-Backbone interact. energy: -0.094 local terms energy: -74.695756 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -161.982224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.982224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.001151 (E_RNA) where: Base-Base interactions energy: -92.015 where: short stacking energy: -49.356 Base-Backbone interact. energy: -0.195 local terms energy: -71.791706 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -273.272470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.272470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.359393 (E_RNA) where: Base-Base interactions energy: -169.074 where: short stacking energy: -109.766 Base-Backbone interact. energy: -0.015 local terms energy: -104.270827 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -30.603 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -270.227058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.227058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.227058 (E_RNA) where: Base-Base interactions energy: -170.602 where: short stacking energy: -90.974 Base-Backbone interact. energy: -0.059 local terms energy: -99.565999 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -256.314685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.314685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.364697 (E_RNA) where: Base-Base interactions energy: -151.691 where: short stacking energy: -73.629 Base-Backbone interact. energy: -0.296 local terms energy: -104.378182 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -248.466494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.466494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.622225 (E_RNA) where: Base-Base interactions energy: -141.895 where: short stacking energy: -85.611 Base-Backbone interact. energy: -0.123 local terms energy: -106.604292 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -24.351 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: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -222.244876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.244876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.291182 (E_RNA) where: Base-Base interactions energy: -131.135 where: short stacking energy: -75.511 Base-Backbone interact. energy: -0.289 local terms energy: -90.866783 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -233.523070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.523070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.523070 (E_RNA) where: Base-Base interactions energy: -147.022 where: short stacking energy: -71.766 Base-Backbone interact. energy: 0.425 local terms energy: -86.926273 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -18.152 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -197.699945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.699945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.699945 (E_RNA) where: Base-Base interactions energy: -116.394 where: short stacking energy: -63.023 Base-Backbone interact. energy: -0.084 local terms energy: -81.221909 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -14.254 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -174.950242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.950242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.094978 (E_RNA) where: Base-Base interactions energy: -95.189 where: short stacking energy: -41.869 Base-Backbone interact. energy: -0.620 local terms energy: -79.286743 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -9.335 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: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -174.534554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.534554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.298120 (E_RNA) where: Base-Base interactions energy: -108.610 where: short stacking energy: -45.259 Base-Backbone interact. energy: -0.730 local terms energy: -66.957233 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -6.690 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -151.230599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.230599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.070886 (E_RNA) where: Base-Base interactions energy: -92.572 where: short stacking energy: -42.756 Base-Backbone interact. energy: -0.267 local terms energy: -60.232151 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -5.381 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: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -278.752865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.752865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.757752 (E_RNA) where: Base-Base interactions energy: -167.747 where: short stacking energy: -100.815 Base-Backbone interact. energy: -0.039 local terms energy: -110.971528 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -29.420 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: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -272.774480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.774480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.774480 (E_RNA) where: Base-Base interactions energy: -166.683 where: short stacking energy: -90.558 Base-Backbone interact. energy: -0.162 local terms energy: -105.929435 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -263.933187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.933187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.933362 (E_RNA) where: Base-Base interactions energy: -168.276 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.032 local terms energy: -95.625937 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -23.954 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -257.818471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.818471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.077859 (E_RNA) where: Base-Base interactions energy: -162.962 where: short stacking energy: -69.162 Base-Backbone interact. energy: -0.191 local terms energy: -94.924596 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -14.727 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: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -236.645274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.645274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.645274 (E_RNA) where: Base-Base interactions energy: -145.016 where: short stacking energy: -82.818 Base-Backbone interact. energy: 0.738 local terms energy: -92.367555 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -225.960988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.960988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.034673 (E_RNA) where: Base-Base interactions energy: -142.516 where: short stacking energy: -68.406 Base-Backbone interact. energy: 0.815 local terms energy: -84.333730 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -203.550305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.550305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.626979 (E_RNA) where: Base-Base interactions energy: -126.226 where: short stacking energy: -78.845 Base-Backbone interact. energy: -0.623 local terms energy: -76.777243 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -169.260225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.260225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.287564 (E_RNA) where: Base-Base interactions energy: -98.366 where: short stacking energy: -50.888 Base-Backbone interact. energy: -0.102 local terms energy: -70.819812 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -10.264 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: 41 Temperature: 1.300000 Total energy: -166.237039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.237039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.411133 (E_RNA) where: Base-Base interactions energy: -101.320 where: short stacking energy: -59.693 Base-Backbone interact. energy: -0.141 local terms energy: -64.949791 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -8.533 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: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -164.368622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.368622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.816983 (E_RNA) where: Base-Base interactions energy: -97.381 where: short stacking energy: -48.504 Base-Backbone interact. energy: -0.116 local terms energy: -69.319973 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -270.345380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.345380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.366598 (E_RNA) where: Base-Base interactions energy: -171.200 where: short stacking energy: -102.751 Base-Backbone interact. energy: -0.684 local terms energy: -98.482940 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -273.606690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.606690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.785438 (E_RNA) where: Base-Base interactions energy: -169.001 where: short stacking energy: -99.385 Base-Backbone interact. energy: -0.031 local terms energy: -104.753203 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -25.786 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -252.787823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.787823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.131866 (E_RNA) where: Base-Base interactions energy: -160.196 where: short stacking energy: -70.510 Base-Backbone interact. energy: -0.100 local terms energy: -92.835290 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -257.718683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.718683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.739598 (E_RNA) where: Base-Base interactions energy: -165.374 where: short stacking energy: -98.248 Base-Backbone interact. energy: -0.330 local terms energy: -92.035948 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -23.801 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: 42 Temperature: 1.100000 Total energy: -239.048644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.048644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.052968 (E_RNA) where: Base-Base interactions energy: -155.503 where: short stacking energy: -79.661 Base-Backbone interact. energy: -0.050 local terms energy: -83.500209 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -17.265 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: 42 Temperature: 1.150000 Total energy: -221.514058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.514058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.624610 (E_RNA) where: Base-Base interactions energy: -137.783 where: short stacking energy: -71.356 Base-Backbone interact. energy: 0.020 local terms energy: -83.862142 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -184.974465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.974465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.974716 (E_RNA) where: Base-Base interactions energy: -108.457 where: short stacking energy: -59.962 Base-Backbone interact. energy: -0.123 local terms energy: -76.394718 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -7.436 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -167.160281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.160281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.191763 (E_RNA) where: Base-Base interactions energy: -98.612 where: short stacking energy: -58.501 Base-Backbone interact. energy: -0.847 local terms energy: -67.733072 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -10.778 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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -191.270643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.270643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.626270 (E_RNA) where: Base-Base interactions energy: -107.876 where: short stacking energy: -63.067 Base-Backbone interact. energy: -0.693 local terms energy: -85.057155 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -163.940388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.940388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.998258 (E_RNA) where: Base-Base interactions energy: -113.018 where: short stacking energy: -61.587 Base-Backbone interact. energy: 1.020 local terms energy: -53.000438 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -10.308 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -1.431 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -269.544487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.544487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.609958 (E_RNA) where: Base-Base interactions energy: -174.822 where: short stacking energy: -101.753 Base-Backbone interact. energy: 1.017 local terms energy: -95.805442 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -271.860478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.860478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.860478 (E_RNA) where: Base-Base interactions energy: -166.836 where: short stacking energy: -97.964 Base-Backbone interact. energy: -0.024 local terms energy: -105.000543 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -241.998201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.998201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.814358 (E_RNA) where: Base-Base interactions energy: -148.644 where: short stacking energy: -73.285 Base-Backbone interact. energy: -0.142 local terms energy: -94.027758 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: 0.816 (S_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: -248.302921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.302921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.322835 (E_RNA) where: Base-Base interactions energy: -154.604 where: short stacking energy: -86.377 Base-Backbone interact. energy: -0.058 local terms energy: -93.661477 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -235.339450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.339450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.398179 (E_RNA) where: Base-Base interactions energy: -142.502 where: short stacking energy: -85.492 Base-Backbone interact. energy: -1.426 local terms energy: -91.470862 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -229.041833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.041833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.128731 (E_RNA) where: Base-Base interactions energy: -149.339 where: short stacking energy: -81.333 Base-Backbone interact. energy: -0.116 local terms energy: -79.673431 where: bonds (distance) C4'-P energy: -6.241 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -17.856 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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -175.070521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.070521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.113745 (E_RNA) where: Base-Base interactions energy: -100.879 where: short stacking energy: -59.398 Base-Backbone interact. energy: -0.271 local terms energy: -73.964137 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -5.246 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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -193.779848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.779848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.252762 (E_RNA) where: Base-Base interactions energy: -125.602 where: short stacking energy: -60.962 Base-Backbone interact. energy: -0.300 local terms energy: -69.350789 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -178.204671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.204671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.227883 (E_RNA) where: Base-Base interactions energy: -111.383 where: short stacking energy: -58.118 Base-Backbone interact. energy: -0.413 local terms energy: -66.431912 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -10.879 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: 43 Temperature: 1.350000 Total energy: -166.024857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.024857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.485852 (E_RNA) where: Base-Base interactions energy: -92.526 where: short stacking energy: -47.053 Base-Backbone interact. energy: -0.546 local terms energy: -74.413347 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -3.963 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -277.748951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.748951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889358 (E_RNA) where: Base-Base interactions energy: -167.208 where: short stacking energy: -95.539 Base-Backbone interact. energy: -0.410 local terms energy: -110.271452 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -26.091 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -270.467246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.467246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.553495 (E_RNA) where: Base-Base interactions energy: -167.041 where: short stacking energy: -102.247 Base-Backbone interact. energy: -0.003 local terms energy: -103.509298 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -261.922725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.922725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.295894 (E_RNA) where: Base-Base interactions energy: -162.712 where: short stacking energy: -89.856 Base-Backbone interact. energy: -0.161 local terms energy: -99.423640 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -26.363 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -228.193797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.193797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.193797 (E_RNA) where: Base-Base interactions energy: -138.848 where: short stacking energy: -74.743 Base-Backbone interact. energy: -0.164 local terms energy: -89.181783 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -217.959893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.959893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.136719 (E_RNA) where: Base-Base interactions energy: -129.992 where: short stacking energy: -61.256 Base-Backbone interact. energy: -0.555 local terms energy: -87.589658 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -12.312 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: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -212.964419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.964419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.964419 (E_RNA) where: Base-Base interactions energy: -131.000 where: short stacking energy: -69.988 Base-Backbone interact. energy: -0.474 local terms energy: -81.490003 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -206.947434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.947434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.090208 (E_RNA) where: Base-Base interactions energy: -125.862 where: short stacking energy: -70.919 Base-Backbone interact. energy: -0.635 local terms energy: -82.593751 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -195.680699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.680699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.715737 (E_RNA) where: Base-Base interactions energy: -115.468 where: short stacking energy: -65.346 Base-Backbone interact. energy: -1.013 local terms energy: -79.234867 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -8.821 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -16.049 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: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -163.055876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.055876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.194751 (E_RNA) where: Base-Base interactions energy: -103.153 where: short stacking energy: -53.559 Base-Backbone interact. energy: -0.271 local terms energy: -60.771456 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -160.420388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.420388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.450593 (E_RNA) where: Base-Base interactions energy: -93.794 where: short stacking energy: -54.614 Base-Backbone interact. energy: -0.245 local terms energy: -66.411551 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -4.016 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -268.300717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.300717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.380704 (E_RNA) where: Base-Base interactions energy: -174.845 where: short stacking energy: -98.420 Base-Backbone interact. energy: -0.226 local terms energy: -93.309187 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -268.714074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.714074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.028243 (E_RNA) where: Base-Base interactions energy: -163.045 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.132 local terms energy: -105.851667 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -25.925 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: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -258.875827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.875827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.976772 (E_RNA) where: Base-Base interactions energy: -158.017 where: short stacking energy: -95.418 Base-Backbone interact. energy: -0.003 local terms energy: -100.955994 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -24.978 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -225.226858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.226858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.240970 (E_RNA) where: Base-Base interactions energy: -131.150 where: short stacking energy: -70.256 Base-Backbone interact. energy: -0.040 local terms energy: -94.051843 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -206.864187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.864187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.864187 (E_RNA) where: Base-Base interactions energy: -122.734 where: short stacking energy: -64.842 Base-Backbone interact. energy: -0.258 local terms energy: -83.872233 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -228.927614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.927614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.949189 (E_RNA) where: Base-Base interactions energy: -135.917 where: short stacking energy: -76.961 Base-Backbone interact. energy: -0.615 local terms energy: -92.417324 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -209.083731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.083731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.454923 (E_RNA) where: Base-Base interactions energy: -117.369 where: short stacking energy: -66.208 Base-Backbone interact. energy: -0.367 local terms energy: -92.718871 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -16.187 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -185.481978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.481978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.852597 (E_RNA) where: Base-Base interactions energy: -121.275 where: short stacking energy: -59.019 Base-Backbone interact. energy: 0.981 local terms energy: -66.557913 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -9.139 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: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -181.016027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.016027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.055946 (E_RNA) where: Base-Base interactions energy: -103.244 where: short stacking energy: -43.188 Base-Backbone interact. energy: -0.432 local terms energy: -77.380306 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -10.195 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -157.895678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.895678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.955792 (E_RNA) where: Base-Base interactions energy: -80.786 where: short stacking energy: -40.176 Base-Backbone interact. energy: -0.353 local terms energy: -76.816282 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -1.616 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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -292.119026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.119026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.150082 (E_RNA) where: Base-Base interactions energy: -183.832 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.004 local terms energy: -108.314834 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -255.775930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.775930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.893794 (E_RNA) where: Base-Base interactions energy: -159.083 where: short stacking energy: -78.796 Base-Backbone interact. energy: -0.849 local terms energy: -95.961092 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -241.098256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.098256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.148161 (E_RNA) where: Base-Base interactions energy: -151.961 where: short stacking energy: -69.076 Base-Backbone interact. energy: -0.969 local terms energy: -88.218584 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -16.843 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: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -236.640345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.640345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.647710 (E_RNA) where: Base-Base interactions energy: -145.065 where: short stacking energy: -77.867 Base-Backbone interact. energy: -0.205 local terms energy: -91.376965 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -233.729149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.729149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.859508 (E_RNA) where: Base-Base interactions energy: -148.905 where: short stacking energy: -88.356 Base-Backbone interact. energy: -0.490 local terms energy: -84.464393 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -22.658 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: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -216.359173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.359173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.380793 (E_RNA) where: Base-Base interactions energy: -135.125 where: short stacking energy: -64.286 Base-Backbone interact. energy: -0.589 local terms energy: -80.666281 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -14.617 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -196.243587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.243587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.564443 (E_RNA) where: Base-Base interactions energy: -118.045 where: short stacking energy: -58.336 Base-Backbone interact. energy: -0.410 local terms energy: -80.108813 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -195.419647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.419647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.368750 (E_RNA) where: Base-Base interactions energy: -122.092 where: short stacking energy: -68.610 Base-Backbone interact. energy: 2.512 local terms energy: -77.788102 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -12.919 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -191.422852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.422852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.533443 (E_RNA) where: Base-Base interactions energy: -114.457 where: short stacking energy: -49.807 Base-Backbone interact. energy: -0.063 local terms energy: -77.013678 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -5.143 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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -151.480084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.480084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.771001 (E_RNA) where: Base-Base interactions energy: -74.439 where: short stacking energy: -34.356 Base-Backbone interact. energy: 0.888 local terms energy: -79.219696 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: 1.073 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -272.849469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.849469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.879044 (E_RNA) where: Base-Base interactions energy: -175.609 where: short stacking energy: -101.054 Base-Backbone interact. energy: -0.055 local terms energy: -97.214609 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -265.207035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.207035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.207035 (E_RNA) where: Base-Base interactions energy: -166.448 where: short stacking energy: -86.060 Base-Backbone interact. energy: 2.718 local terms energy: -101.477079 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -19.912 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: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -240.512771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.512771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.512771 (E_RNA) where: Base-Base interactions energy: -146.594 where: short stacking energy: -82.160 Base-Backbone interact. energy: -0.355 local terms energy: -93.564219 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -22.217 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -216.118093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.118093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.148760 (E_RNA) where: Base-Base interactions energy: -130.635 where: short stacking energy: -74.573 Base-Backbone interact. energy: -0.008 local terms energy: -85.505910 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -225.984724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.984724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.984724 (E_RNA) where: Base-Base interactions energy: -143.338 where: short stacking energy: -78.653 Base-Backbone interact. energy: -0.040 local terms energy: -82.606458 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -16.338 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: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -227.094009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.094009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.776223 (E_RNA) where: Base-Base interactions energy: -152.051 where: short stacking energy: -74.356 Base-Backbone interact. energy: -0.244 local terms energy: -77.480630 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -10.768 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -175.258240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.258240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.258240 (E_RNA) where: Base-Base interactions energy: -106.767 where: short stacking energy: -49.613 Base-Backbone interact. energy: -0.142 local terms energy: -68.348517 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -12.813 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: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -183.831497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.831497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.931623 (E_RNA) where: Base-Base interactions energy: -112.249 where: short stacking energy: -59.106 Base-Backbone interact. energy: -0.350 local terms energy: -71.332470 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -167.626200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.626200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.626200 (E_RNA) where: Base-Base interactions energy: -96.845 where: short stacking energy: -56.495 Base-Backbone interact. energy: -0.468 local terms energy: -70.313618 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -9.187 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -165.236137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.236137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.552457 (E_RNA) where: Base-Base interactions energy: -90.993 where: short stacking energy: -38.291 Base-Backbone interact. energy: 1.660 local terms energy: -77.219480 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -7.017 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: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -286.047253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.047253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.074327 (E_RNA) where: Base-Base interactions energy: -186.364 where: short stacking energy: -89.354 Base-Backbone interact. energy: 1.082 local terms energy: -100.792040 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -265.850291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.850291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.923800 (E_RNA) where: Base-Base interactions energy: -169.250 where: short stacking energy: -90.680 Base-Backbone interact. energy: -0.105 local terms energy: -96.568998 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -237.707985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.707985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.709134 (E_RNA) where: Base-Base interactions energy: -146.714 where: short stacking energy: -78.380 Base-Backbone interact. energy: -0.002 local terms energy: -90.993229 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -18.010 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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -218.929774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.929774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.201689 (E_RNA) where: Base-Base interactions energy: -129.001 where: short stacking energy: -73.409 Base-Backbone interact. energy: -0.598 local terms energy: -89.602707 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -19.714 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: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -234.284941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.284941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.300040 (E_RNA) where: Base-Base interactions energy: -140.343 where: short stacking energy: -76.805 Base-Backbone interact. energy: -0.032 local terms energy: -93.925203 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -18.531 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: 48 Temperature: 1.150000 Total energy: -210.124368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.124368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.597530 (E_RNA) where: Base-Base interactions energy: -120.550 where: short stacking energy: -67.898 Base-Backbone interact. energy: 0.200 local terms energy: -91.246762 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -203.162065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.162065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.162065 (E_RNA) where: Base-Base interactions energy: -125.708 where: short stacking energy: -53.533 Base-Backbone interact. energy: 0.156 local terms energy: -77.610614 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -178.136089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.136089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.415113 (E_RNA) where: Base-Base interactions energy: -94.336 where: short stacking energy: -54.475 Base-Backbone interact. energy: 1.098 local terms energy: -85.176729 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -9.358 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: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -165.605322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.605322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.861047 (E_RNA) where: Base-Base interactions energy: -99.672 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.167 local terms energy: -66.021774 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -172.845703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.845703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.363148 (E_RNA) where: Base-Base interactions energy: -108.546 where: short stacking energy: -50.865 Base-Backbone interact. energy: -0.288 local terms energy: -65.529725 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -5.361 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: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -291.849920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.849920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.889591 (E_RNA) where: Base-Base interactions energy: -191.949 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.289 local terms energy: -99.651378 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -261.412320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.412320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.412320 (E_RNA) where: Base-Base interactions energy: -162.425 where: short stacking energy: -90.045 Base-Backbone interact. energy: -0.093 local terms energy: -98.894404 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -230.014983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.014983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.051152 (E_RNA) where: Base-Base interactions energy: -138.414 where: short stacking energy: -73.907 Base-Backbone interact. energy: 0.086 local terms energy: -91.722954 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -17.296 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: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -229.700114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.700114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.812050 (E_RNA) where: Base-Base interactions energy: -141.024 where: short stacking energy: -75.963 Base-Backbone interact. energy: -0.524 local terms energy: -88.264021 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -215.287341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.287341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.303804 (E_RNA) where: Base-Base interactions energy: -132.212 where: short stacking energy: -59.903 Base-Backbone interact. energy: -0.689 local terms energy: -82.402964 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -11.644 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: 49 Temperature: 1.150000 Total energy: -207.374094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.374094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.380019 (E_RNA) where: Base-Base interactions energy: -120.635 where: short stacking energy: -69.071 Base-Backbone interact. energy: -0.176 local terms energy: -86.569246 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -13.038 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: 49 Temperature: 1.200000 Total energy: -180.253800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.253800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.223182 (E_RNA) where: Base-Base interactions energy: -99.992 where: short stacking energy: -61.816 Base-Backbone interact. energy: -0.282 local terms energy: -81.948462 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -186.469765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.469765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.012734 (E_RNA) where: Base-Base interactions energy: -117.609 where: short stacking energy: -64.565 Base-Backbone interact. energy: -0.063 local terms energy: -70.340850 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -10.599 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: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -149.992106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.992106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.066226 (E_RNA) where: Base-Base interactions energy: -83.565 where: short stacking energy: -43.919 Base-Backbone interact. energy: 0.879 local terms energy: -67.380403 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -178.126606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.126606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.130481 (E_RNA) where: Base-Base interactions energy: -115.653 where: short stacking energy: -50.852 Base-Backbone interact. energy: -0.279 local terms energy: -62.199135 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -5.445 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -8.998 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: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -292.667855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.667855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.667855 (E_RNA) where: Base-Base interactions energy: -194.436 where: short stacking energy: -84.565 Base-Backbone interact. energy: -0.533 local terms energy: -97.699324 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -18.141 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: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -262.926867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.926867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.967770 (E_RNA) where: Base-Base interactions energy: -162.168 where: short stacking energy: -91.715 Base-Backbone interact. energy: 0.348 local terms energy: -101.147843 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -248.047257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.047257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.116845 (E_RNA) where: Base-Base interactions energy: -155.361 where: short stacking energy: -90.668 Base-Backbone interact. energy: 0.385 local terms energy: -93.140562 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -242.501887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.501887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.520085 (E_RNA) where: Base-Base interactions energy: -143.292 where: short stacking energy: -78.814 Base-Backbone interact. energy: -0.024 local terms energy: -99.204637 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -227.420236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.420236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.420236 (E_RNA) where: Base-Base interactions energy: -144.700 where: short stacking energy: -81.556 Base-Backbone interact. energy: 0.392 local terms energy: -83.111846 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -208.413352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.413352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.413352 (E_RNA) where: Base-Base interactions energy: -122.456 where: short stacking energy: -60.367 Base-Backbone interact. energy: 0.207 local terms energy: -86.164467 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -14.688 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -206.225484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.225484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.438333 (E_RNA) where: Base-Base interactions energy: -124.033 where: short stacking energy: -68.600 Base-Backbone interact. energy: -0.511 local terms energy: -82.893453 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -13.138 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: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -184.392604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.392604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.194679 (E_RNA) where: Base-Base interactions energy: -103.858 where: short stacking energy: -54.591 Base-Backbone interact. energy: -0.122 local terms energy: -82.214599 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -10.512 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: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -164.212718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.212718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.243034 (E_RNA) where: Base-Base interactions energy: -91.635 where: short stacking energy: -42.591 Base-Backbone interact. energy: -0.365 local terms energy: -75.242717 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -176.792929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.792929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.849535 (E_RNA) where: Base-Base interactions energy: -97.644 where: short stacking energy: -56.652 Base-Backbone interact. energy: -1.567 local terms energy: -77.637620 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -8.200 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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -294.089612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.089612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.089612 (E_RNA) where: Base-Base interactions energy: -179.020 where: short stacking energy: -96.157 Base-Backbone interact. energy: -0.922 local terms energy: -114.147380 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -264.985590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.985590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.141515 (E_RNA) where: Base-Base interactions energy: -166.365 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.028 local terms energy: -98.748710 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -24.596 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: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -268.287870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.287870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.303224 (E_RNA) where: Base-Base interactions energy: -168.916 where: short stacking energy: -96.589 Base-Backbone interact. energy: 0.572 local terms energy: -99.959435 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -25.249 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: 51 Temperature: 1.050000 Total energy: -255.513879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.513879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.513879 (E_RNA) where: Base-Base interactions energy: -159.367 where: short stacking energy: -84.346 Base-Backbone interact. energy: -0.054 local terms energy: -96.092958 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -216.688746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.688746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.817650 (E_RNA) where: Base-Base interactions energy: -131.847 where: short stacking energy: -57.088 Base-Backbone interact. energy: -0.297 local terms energy: -84.673748 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -12.464 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: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -205.950805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.950805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.962436 (E_RNA) where: Base-Base interactions energy: -126.224 where: short stacking energy: -64.943 Base-Backbone interact. energy: 0.319 local terms energy: -80.057436 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -13.040 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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -198.953793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.953793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.710635 (E_RNA) where: Base-Base interactions energy: -113.738 where: short stacking energy: -67.397 Base-Backbone interact. energy: -0.035 local terms energy: -86.937833 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -11.488 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -174.202133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.202133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.219678 (E_RNA) where: Base-Base interactions energy: -95.357 where: short stacking energy: -58.598 Base-Backbone interact. energy: 0.302 local terms energy: -79.164802 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -10.836 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: 51 Temperature: 1.300000 Total energy: -193.484093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.484093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.620261 (E_RNA) where: Base-Base interactions energy: -104.709 where: short stacking energy: -68.747 Base-Backbone interact. energy: -0.049 local terms energy: -88.861728 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -20.298 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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -163.651498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.651498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.667425 (E_RNA) where: Base-Base interactions energy: -106.346 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.488 local terms energy: -56.832988 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -2.631 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -292.446035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.446035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.446035 (E_RNA) where: Base-Base interactions energy: -188.818 where: short stacking energy: -90.635 Base-Backbone interact. energy: -0.133 local terms energy: -103.494450 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -266.731810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.731810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.731810 (E_RNA) where: Base-Base interactions energy: -174.132 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.068 local terms energy: -92.532000 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -21.644 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: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -249.404975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.404975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.582788 (E_RNA) where: Base-Base interactions energy: -154.767 where: short stacking energy: -92.197 Base-Backbone interact. energy: -0.040 local terms energy: -94.776396 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -242.776877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.776877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.924063 (E_RNA) where: Base-Base interactions energy: -146.504 where: short stacking energy: -82.582 Base-Backbone interact. energy: -0.196 local terms energy: -96.224626 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -25.087 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: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -232.058242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.058242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.094953 (E_RNA) where: Base-Base interactions energy: -148.556 where: short stacking energy: -79.633 Base-Backbone interact. energy: -0.425 local terms energy: -83.114551 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -19.609 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: 52 Temperature: 1.150000 Total energy: -228.893275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.893275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.007829 (E_RNA) where: Base-Base interactions energy: -146.671 where: short stacking energy: -83.878 Base-Backbone interact. energy: -0.167 local terms energy: -82.169738 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -24.209 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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -171.789064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.789064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.202564 (E_RNA) where: Base-Base interactions energy: -97.396 where: short stacking energy: -54.314 Base-Backbone interact. energy: -0.226 local terms energy: -75.581018 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -174.604727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.604727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.667556 (E_RNA) where: Base-Base interactions energy: -97.073 where: short stacking energy: -61.188 Base-Backbone interact. energy: -0.284 local terms energy: -77.311053 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -13.216 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -177.855995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.855995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.000446 (E_RNA) where: Base-Base interactions energy: -101.826 where: short stacking energy: -59.358 Base-Backbone interact. energy: -0.432 local terms energy: -75.742791 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -11.666 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -178.807663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.807663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.018590 (E_RNA) where: Base-Base interactions energy: -107.766 where: short stacking energy: -57.132 Base-Backbone interact. energy: -0.431 local terms energy: -70.820985 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -292.879474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.879474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.887377 (E_RNA) where: Base-Base interactions energy: -183.642 where: short stacking energy: -102.700 Base-Backbone interact. energy: -1.542 local terms energy: -107.702482 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -26.461 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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -271.083535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.083535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.122716 (E_RNA) where: Base-Base interactions energy: -169.704 where: short stacking energy: -96.811 Base-Backbone interact. energy: -0.816 local terms energy: -100.601804 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -26.691 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: 53 Temperature: 1.000000 Total energy: -253.667454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.667454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.672482 (E_RNA) where: Base-Base interactions energy: -145.349 where: short stacking energy: -83.140 Base-Backbone interact. energy: -0.041 local terms energy: -108.281787 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -245.174719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.174719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.174719 (E_RNA) where: Base-Base interactions energy: -143.895 where: short stacking energy: -84.119 Base-Backbone interact. energy: -0.702 local terms energy: -100.577896 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -23.951 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: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -233.190020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.190020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.204303 (E_RNA) where: Base-Base interactions energy: -142.417 where: short stacking energy: -67.069 Base-Backbone interact. energy: 1.014 local terms energy: -91.801522 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -17.574 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: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -208.453838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.453838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.477321 (E_RNA) where: Base-Base interactions energy: -135.193 where: short stacking energy: -61.959 Base-Backbone interact. energy: -0.599 local terms energy: -72.685444 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -9.649 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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -193.081189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.081189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.730978 (E_RNA) where: Base-Base interactions energy: -117.025 where: short stacking energy: -62.631 Base-Backbone interact. energy: -0.268 local terms energy: -77.438076 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -13.308 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: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -162.331762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.331762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.438768 (E_RNA) where: Base-Base interactions energy: -89.211 where: short stacking energy: -47.090 Base-Backbone interact. energy: -0.591 local terms energy: -72.636114 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -6.796 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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -165.139208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.139208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.417545 (E_RNA) where: Base-Base interactions energy: -88.981 where: short stacking energy: -49.035 Base-Backbone interact. energy: -0.400 local terms energy: -76.036076 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -183.705693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.705693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.705693 (E_RNA) where: Base-Base interactions energy: -110.419 where: short stacking energy: -53.007 Base-Backbone interact. energy: 0.211 local terms energy: -73.496896 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -12.198 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: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -294.578440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.578440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.686293 (E_RNA) where: Base-Base interactions energy: -183.724 where: short stacking energy: -108.418 Base-Backbone interact. energy: -0.034 local terms energy: -110.928482 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -279.204955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.204955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.250461 (E_RNA) where: Base-Base interactions energy: -172.933 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.332 local terms energy: -105.985051 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -25.974 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -252.967138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.967138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.967138 (E_RNA) where: Base-Base interactions energy: -155.471 where: short stacking energy: -84.441 Base-Backbone interact. energy: -0.035 local terms energy: -97.460983 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -255.688901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.688901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.714960 (E_RNA) where: Base-Base interactions energy: -151.515 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.069 local terms energy: -104.130725 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -213.157938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.157938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.170323 (E_RNA) where: Base-Base interactions energy: -127.339 where: short stacking energy: -63.703 Base-Backbone interact. energy: -0.575 local terms energy: -85.256006 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -224.830814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.830814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.986937 (E_RNA) where: Base-Base interactions energy: -142.106 where: short stacking energy: -60.035 Base-Backbone interact. energy: -0.691 local terms energy: -82.190119 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -191.045152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.045152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.069389 (E_RNA) where: Base-Base interactions energy: -106.734 where: short stacking energy: -55.731 Base-Backbone interact. energy: 2.410 local terms energy: -86.745102 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -195.754558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.754558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.020966 (E_RNA) where: Base-Base interactions energy: -120.773 where: short stacking energy: -58.749 Base-Backbone interact. energy: -0.504 local terms energy: -74.743965 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -8.949 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: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -169.899453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.899453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.260726 (E_RNA) where: Base-Base interactions energy: -103.512 where: short stacking energy: -48.082 Base-Backbone interact. energy: -1.269 local terms energy: -67.480042 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -3.586 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -176.131684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.131684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.421133 (E_RNA) where: Base-Base interactions energy: -105.484 where: short stacking energy: -69.209 Base-Backbone interact. energy: -0.352 local terms energy: -70.585570 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -12.657 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: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -289.442035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.442035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.456438 (E_RNA) where: Base-Base interactions energy: -185.528 where: short stacking energy: -115.687 Base-Backbone interact. energy: -0.111 local terms energy: -103.817282 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -263.661761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.661761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.678792 (E_RNA) where: Base-Base interactions energy: -163.185 where: short stacking energy: -84.104 Base-Backbone interact. energy: -0.621 local terms energy: -99.872688 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -22.096 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: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -246.668491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.668491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.734817 (E_RNA) where: Base-Base interactions energy: -143.950 where: short stacking energy: -90.859 Base-Backbone interact. energy: -0.002 local terms energy: -102.783187 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -254.790413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.790413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.852008 (E_RNA) where: Base-Base interactions energy: -160.228 where: short stacking energy: -93.377 Base-Backbone interact. energy: -0.147 local terms energy: -94.477241 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -220.930140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.930140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.960506 (E_RNA) where: Base-Base interactions energy: -132.116 where: short stacking energy: -72.761 Base-Backbone interact. energy: -0.231 local terms energy: -88.613607 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -15.619 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: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -218.341464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.341464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.398610 (E_RNA) where: Base-Base interactions energy: -136.249 where: short stacking energy: -73.569 Base-Backbone interact. energy: -0.343 local terms energy: -81.806146 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -13.351 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -198.625511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.625511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.701529 (E_RNA) where: Base-Base interactions energy: -122.389 where: short stacking energy: -61.774 Base-Backbone interact. energy: 2.045 local terms energy: -78.357611 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -12.751 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -171.558141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.558141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.596045 (E_RNA) where: Base-Base interactions energy: -96.960 where: short stacking energy: -41.741 Base-Backbone interact. energy: -0.196 local terms energy: -74.440502 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -8.339 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: 55 Temperature: 1.300000 Total energy: -189.896176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.896176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.073012 (E_RNA) where: Base-Base interactions energy: -123.185 where: short stacking energy: -60.547 Base-Backbone interact. energy: 2.886 local terms energy: -69.774430 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -151.417467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.417467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.423798 (E_RNA) where: Base-Base interactions energy: -89.813 where: short stacking energy: -40.556 Base-Backbone interact. energy: -0.147 local terms energy: -61.463569 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -274.002787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.002787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.016224 (E_RNA) where: Base-Base interactions energy: -177.985 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.398 local terms energy: -95.633123 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -281.905280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.905280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.992614 (E_RNA) where: Base-Base interactions energy: -171.730 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.205 local terms energy: -110.057645 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -226.828873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.828873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.932323 (E_RNA) where: Base-Base interactions energy: -138.477 where: short stacking energy: -73.541 Base-Backbone interact. energy: -0.244 local terms energy: -88.211580 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -9.244 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -239.619074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.619074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.619074 (E_RNA) where: Base-Base interactions energy: -152.255 where: short stacking energy: -89.253 Base-Backbone interact. energy: -0.039 local terms energy: -87.324497 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -20.354 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: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -223.669390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.669390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.923899 (E_RNA) where: Base-Base interactions energy: -126.946 where: short stacking energy: -66.664 Base-Backbone interact. energy: -0.150 local terms energy: -96.827908 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -216.244179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.244179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.244179 (E_RNA) where: Base-Base interactions energy: -132.953 where: short stacking energy: -66.373 Base-Backbone interact. energy: -0.209 local terms energy: -83.082378 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -12.372 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: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -190.305926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.305926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.305926 (E_RNA) where: Base-Base interactions energy: -110.182 where: short stacking energy: -56.006 Base-Backbone interact. energy: 0.656 local terms energy: -80.779848 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -5.821 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: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -183.941442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.941442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.017009 (E_RNA) where: Base-Base interactions energy: -105.352 where: short stacking energy: -63.778 Base-Backbone interact. energy: -0.240 local terms energy: -78.424422 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -160.495530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.495530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.532367 (E_RNA) where: Base-Base interactions energy: -89.571 where: short stacking energy: -47.839 Base-Backbone interact. energy: -0.334 local terms energy: -70.627572 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -9.980 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -167.559804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.559804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.439727 (E_RNA) where: Base-Base interactions energy: -101.083 where: short stacking energy: -51.769 Base-Backbone interact. energy: 0.178 local terms energy: -68.534865 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -9.641 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: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -282.205868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.205868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.217608 (E_RNA) where: Base-Base interactions energy: -181.764 where: short stacking energy: -94.432 Base-Backbone interact. energy: -0.832 local terms energy: -99.620957 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -24.606 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: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -270.616689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.616689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.616689 (E_RNA) where: Base-Base interactions energy: -170.221 where: short stacking energy: -85.734 Base-Backbone interact. energy: -0.118 local terms energy: -100.278155 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -242.839703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.839703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.867678 (E_RNA) where: Base-Base interactions energy: -148.316 where: short stacking energy: -79.837 Base-Backbone interact. energy: 0.175 local terms energy: -94.726736 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -232.849626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.849626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.882650 (E_RNA) where: Base-Base interactions energy: -141.613 where: short stacking energy: -79.250 Base-Backbone interact. energy: -0.125 local terms energy: -91.144794 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -14.941 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -217.710287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.710287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.739584 (E_RNA) where: Base-Base interactions energy: -132.417 where: short stacking energy: -64.088 Base-Backbone interact. energy: -0.675 local terms energy: -84.647980 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -197.761950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.761950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.958830 (E_RNA) where: Base-Base interactions energy: -118.272 where: short stacking energy: -56.116 Base-Backbone interact. energy: 0.599 local terms energy: -80.285957 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -8.910 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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -214.514516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.514516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.533490 (E_RNA) where: Base-Base interactions energy: -122.586 where: short stacking energy: -75.795 Base-Backbone interact. energy: -0.030 local terms energy: -91.917631 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -180.355988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.355988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.366811 (E_RNA) where: Base-Base interactions energy: -103.079 where: short stacking energy: -59.247 Base-Backbone interact. energy: -0.255 local terms energy: -77.033340 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -9.794 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: 57 Temperature: 1.300000 Total energy: -167.494359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.494359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.022930 (E_RNA) where: Base-Base interactions energy: -94.347 where: short stacking energy: -55.744 Base-Backbone interact. energy: 1.869 local terms energy: -75.545041 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -10.250 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: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -177.747468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.747468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.749037 (E_RNA) where: Base-Base interactions energy: -104.763 where: short stacking energy: -53.773 Base-Backbone interact. energy: -0.341 local terms energy: -74.644926 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -272.088028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.088028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.339002 (E_RNA) where: Base-Base interactions energy: -163.816 where: short stacking energy: -88.403 Base-Backbone interact. energy: -0.404 local terms energy: -108.118801 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -272.405175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.405175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.428720 (E_RNA) where: Base-Base interactions energy: -177.557 where: short stacking energy: -96.416 Base-Backbone interact. energy: -0.092 local terms energy: -94.779266 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -247.953332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.953332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.076337 (E_RNA) where: Base-Base interactions energy: -151.797 where: short stacking energy: -88.352 Base-Backbone interact. energy: -0.313 local terms energy: -95.966456 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -23.226 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -239.688994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.688994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.696440 (E_RNA) where: Base-Base interactions energy: -162.278 where: short stacking energy: -88.633 Base-Backbone interact. energy: 0.216 local terms energy: -77.634620 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -14.379 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: 58 Temperature: 1.100000 Total energy: -232.780499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.780499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.094458 (E_RNA) where: Base-Base interactions energy: -135.797 where: short stacking energy: -80.998 Base-Backbone interact. energy: -0.045 local terms energy: -97.252469 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -21.545 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: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -209.343493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.343493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.436705 (E_RNA) where: Base-Base interactions energy: -124.214 where: short stacking energy: -65.974 Base-Backbone interact. energy: -0.838 local terms energy: -84.384791 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -11.900 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -178.334580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.334580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.334580 (E_RNA) where: Base-Base interactions energy: -100.123 where: short stacking energy: -52.604 Base-Backbone interact. energy: -0.358 local terms energy: -77.854049 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -183.887969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.887969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.887969 (E_RNA) where: Base-Base interactions energy: -114.179 where: short stacking energy: -68.600 Base-Backbone interact. energy: -0.038 local terms energy: -69.671617 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -7.567 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -178.734524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.734524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.721399 (E_RNA) where: Base-Base interactions energy: -102.262 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.822 local terms energy: -77.637696 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -11.103 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: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -161.805239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.805239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.939414 (E_RNA) where: Base-Base interactions energy: -97.101 where: short stacking energy: -57.100 Base-Backbone interact. energy: -0.024 local terms energy: -64.814219 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -14.583 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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -270.544800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.544800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.593639 (E_RNA) where: Base-Base interactions energy: -166.043 where: short stacking energy: -103.132 Base-Backbone interact. energy: -0.100 local terms energy: -104.450916 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -28.957 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -287.172086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.172086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.180996 (E_RNA) where: Base-Base interactions energy: -179.318 where: short stacking energy: -93.393 Base-Backbone interact. energy: -0.220 local terms energy: -107.643433 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -247.486211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.486211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.486211 (E_RNA) where: Base-Base interactions energy: -148.530 where: short stacking energy: -79.961 Base-Backbone interact. energy: -0.207 local terms energy: -98.748849 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -232.676784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.676784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.689728 (E_RNA) where: Base-Base interactions energy: -136.231 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.190 local terms energy: -96.268958 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -236.666862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.666862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.807290 (E_RNA) where: Base-Base interactions energy: -137.079 where: short stacking energy: -84.953 Base-Backbone interact. energy: 0.014 local terms energy: -99.742092 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -190.224803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.224803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.236050 (E_RNA) where: Base-Base interactions energy: -106.210 where: short stacking energy: -52.809 Base-Backbone interact. energy: -0.201 local terms energy: -83.826006 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -186.088225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.088225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.099590 (E_RNA) where: Base-Base interactions energy: -105.951 where: short stacking energy: -63.265 Base-Backbone interact. energy: -0.991 local terms energy: -79.157633 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -14.519 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: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -209.281539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.281539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.307938 (E_RNA) where: Base-Base interactions energy: -122.753 where: short stacking energy: -78.216 Base-Backbone interact. energy: -0.056 local terms energy: -86.499075 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -20.921 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: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -164.952467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.952467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.952467 (E_RNA) where: Base-Base interactions energy: -101.402 where: short stacking energy: -52.643 Base-Backbone interact. energy: -0.162 local terms energy: -63.388633 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -157.082459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.082459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.196185 (E_RNA) where: Base-Base interactions energy: -90.339 where: short stacking energy: -41.702 Base-Backbone interact. energy: -0.556 local terms energy: -66.300443 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -296.587783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.587783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.033007 (E_RNA) where: Base-Base interactions energy: -190.707 where: short stacking energy: -105.900 Base-Backbone interact. energy: -1.183 local terms energy: -105.142925 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.445 (S_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: 60 Temperature: 0.950000 Total energy: -263.397729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.397729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.633715 (E_RNA) where: Base-Base interactions energy: -163.676 where: short stacking energy: -89.616 Base-Backbone interact. energy: -0.055 local terms energy: -99.902155 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -256.342193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.342193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.351594 (E_RNA) where: Base-Base interactions energy: -153.329 where: short stacking energy: -88.788 Base-Backbone interact. energy: -0.014 local terms energy: -103.007731 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -228.031075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.031075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.065868 (E_RNA) where: Base-Base interactions energy: -139.025 where: short stacking energy: -71.189 Base-Backbone interact. energy: -0.490 local terms energy: -88.550931 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -15.594 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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -228.777930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.777930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.848187 (E_RNA) where: Base-Base interactions energy: -134.129 where: short stacking energy: -84.461 Base-Backbone interact. energy: -0.285 local terms energy: -94.433831 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -21.628 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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -182.997607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.997607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.012024 (E_RNA) where: Base-Base interactions energy: -117.251 where: short stacking energy: -67.907 Base-Backbone interact. energy: 0.871 local terms energy: -66.632161 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -9.306 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -11.848 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: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -177.706237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.706237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.739674 (E_RNA) where: Base-Base interactions energy: -107.639 where: short stacking energy: -64.770 Base-Backbone interact. energy: 0.583 local terms energy: -70.684019 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -6.284 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: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -177.902640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.902640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.999323 (E_RNA) where: Base-Base interactions energy: -109.204 where: short stacking energy: -55.415 Base-Backbone interact. energy: -1.359 local terms energy: -67.435564 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -1.681 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: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -163.950133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.950133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.950133 (E_RNA) where: Base-Base interactions energy: -91.497 where: short stacking energy: -49.631 Base-Backbone interact. energy: -0.119 local terms energy: -72.333920 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -8.010 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: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -162.039094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.039094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.039094 (E_RNA) where: Base-Base interactions energy: -87.458 where: short stacking energy: -46.387 Base-Backbone interact. energy: -0.609 local terms energy: -73.972521 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -2.948 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -290.114220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.114220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.617090 (E_RNA) where: Base-Base interactions energy: -191.954 where: short stacking energy: -87.524 Base-Backbone interact. energy: -0.876 local terms energy: -97.786896 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -261.991712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.991712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.152457 (E_RNA) where: Base-Base interactions energy: -160.864 where: short stacking energy: -98.882 Base-Backbone interact. energy: -0.014 local terms energy: -101.274089 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -249.290772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.290772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.489632 (E_RNA) where: Base-Base interactions energy: -157.560 where: short stacking energy: -93.049 Base-Backbone interact. energy: -0.339 local terms energy: -91.591069 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -19.577 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: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -225.777379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.777379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.811707 (E_RNA) where: Base-Base interactions energy: -140.285 where: short stacking energy: -68.855 Base-Backbone interact. energy: -0.274 local terms energy: -85.252644 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -13.673 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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -222.697871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.697871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.697871 (E_RNA) where: Base-Base interactions energy: -138.236 where: short stacking energy: -70.161 Base-Backbone interact. energy: -0.450 local terms energy: -84.011380 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -15.691 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -192.629612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.629612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.637532 (E_RNA) where: Base-Base interactions energy: -110.217 where: short stacking energy: -66.154 Base-Backbone interact. energy: -0.318 local terms energy: -82.103136 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -11.392 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: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -175.562055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.562055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.600142 (E_RNA) where: Base-Base interactions energy: -96.598 where: short stacking energy: -48.057 Base-Backbone interact. energy: -0.243 local terms energy: -78.759374 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -167.331398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.331398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.331398 (E_RNA) where: Base-Base interactions energy: -90.945 where: short stacking energy: -45.157 Base-Backbone interact. energy: 0.083 local terms energy: -76.469269 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -3.979 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: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -167.769179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.769179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.786307 (E_RNA) where: Base-Base interactions energy: -84.235 where: short stacking energy: -41.070 Base-Backbone interact. energy: 0.233 local terms energy: -83.784909 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -4.379 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: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -170.434452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.434452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.326122 (E_RNA) where: Base-Base interactions energy: -99.218 where: short stacking energy: -41.067 Base-Backbone interact. energy: -0.871 local terms energy: -72.236650 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -267.515489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.515489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.891988 (E_RNA) where: Base-Base interactions energy: -171.231 where: short stacking energy: -103.906 Base-Backbone interact. energy: -1.208 local terms energy: -95.453037 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -26.346 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: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -287.170527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.170527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.170527 (E_RNA) where: Base-Base interactions energy: -186.779 where: short stacking energy: -89.978 Base-Backbone interact. energy: -1.039 local terms energy: -99.352223 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -250.655808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.655808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.684401 (E_RNA) where: Base-Base interactions energy: -162.096 where: short stacking energy: -86.699 Base-Backbone interact. energy: -0.220 local terms energy: -88.367596 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -20.101 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: 62 Temperature: 1.050000 Total energy: -254.552209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.552209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.552209 (E_RNA) where: Base-Base interactions energy: -151.633 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.083 local terms energy: -102.836284 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -23.905 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: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -226.992179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.992179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.993426 (E_RNA) where: Base-Base interactions energy: -133.525 where: short stacking energy: -64.793 Base-Backbone interact. energy: -0.039 local terms energy: -93.429476 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -210.226251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.226251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.229429 (E_RNA) where: Base-Base interactions energy: -121.494 where: short stacking energy: -75.934 Base-Backbone interact. energy: -0.105 local terms energy: -88.630739 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -21.434 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: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -183.536809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.536809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.594174 (E_RNA) where: Base-Base interactions energy: -98.619 where: short stacking energy: -48.894 Base-Backbone interact. energy: -0.866 local terms energy: -84.109819 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -9.237 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: 62 Temperature: 1.250000 Total energy: -186.276372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.276372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.489488 (E_RNA) where: Base-Base interactions energy: -97.227 where: short stacking energy: -56.453 Base-Backbone interact. energy: 1.049 local terms energy: -90.311729 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -158.571808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.571808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.571808 (E_RNA) where: Base-Base interactions energy: -91.017 where: short stacking energy: -48.381 Base-Backbone interact. energy: -0.218 local terms energy: -67.336890 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -153.820633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.820633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.840260 (E_RNA) where: Base-Base interactions energy: -91.552 where: short stacking energy: -36.721 Base-Backbone interact. energy: 0.849 local terms energy: -65.137711 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -286.222428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.222428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.444767 (E_RNA) where: Base-Base interactions energy: -181.607 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.037 local terms energy: -104.800265 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -30.134 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -269.550725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.550725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.553009 (E_RNA) where: Base-Base interactions energy: -165.544 where: short stacking energy: -94.695 Base-Backbone interact. energy: -0.109 local terms energy: -103.900402 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -20.898 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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -273.643516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.643516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.679297 (E_RNA) where: Base-Base interactions energy: -167.035 where: short stacking energy: -101.823 Base-Backbone interact. energy: -0.008 local terms energy: -106.636532 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -29.171 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: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -253.596667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.596667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.617244 (E_RNA) where: Base-Base interactions energy: -163.927 where: short stacking energy: -82.788 Base-Backbone interact. energy: -0.002 local terms energy: -89.688703 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -226.398356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.398356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.464407 (E_RNA) where: Base-Base interactions energy: -135.830 where: short stacking energy: -78.414 Base-Backbone interact. energy: -0.034 local terms energy: -90.600568 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -22.250 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -196.539184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.539184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.560042 (E_RNA) where: Base-Base interactions energy: -111.411 where: short stacking energy: -63.518 Base-Backbone interact. energy: -0.141 local terms energy: -85.007770 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -11.352 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: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -179.396667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.396667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.528892 (E_RNA) where: Base-Base interactions energy: -109.553 where: short stacking energy: -56.082 Base-Backbone interact. energy: -0.265 local terms energy: -71.711388 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -176.188209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.188209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.220076 (E_RNA) where: Base-Base interactions energy: -103.051 where: short stacking energy: -60.210 Base-Backbone interact. energy: -0.250 local terms energy: -72.918237 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -10.741 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: 63 Temperature: 1.300000 Total energy: -175.745670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.745670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.988524 (E_RNA) where: Base-Base interactions energy: -102.746 where: short stacking energy: -40.435 Base-Backbone interact. energy: -0.704 local terms energy: -72.538028 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -3.998 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: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -160.800801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.800801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.058703 (E_RNA) where: Base-Base interactions energy: -94.487 where: short stacking energy: -53.074 Base-Backbone interact. energy: 0.457 local terms energy: -68.028280 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -5.201 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: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -265.034951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.034951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.400745 (E_RNA) where: Base-Base interactions energy: -176.251 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.020 local terms energy: -89.129766 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -269.300821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.300821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.401316 (E_RNA) where: Base-Base interactions energy: -166.902 where: short stacking energy: -93.807 Base-Backbone interact. energy: -0.532 local terms energy: -101.967725 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -25.638 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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -265.396929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.396929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.416787 (E_RNA) where: Base-Base interactions energy: -163.055 where: short stacking energy: -86.851 Base-Backbone interact. energy: -0.638 local terms energy: -101.723791 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -27.708 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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -242.432190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.432190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.432190 (E_RNA) where: Base-Base interactions energy: -148.958 where: short stacking energy: -74.804 Base-Backbone interact. energy: -0.019 local terms energy: -93.455567 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -220.754163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.754163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.754163 (E_RNA) where: Base-Base interactions energy: -132.548 where: short stacking energy: -74.760 Base-Backbone interact. energy: -0.471 local terms energy: -87.735489 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -16.294 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -193.099937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.099937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.392777 (E_RNA) where: Base-Base interactions energy: -113.325 where: short stacking energy: -64.718 Base-Backbone interact. energy: -0.116 local terms energy: -81.951296 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -206.469306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.469306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.472599 (E_RNA) where: Base-Base interactions energy: -123.936 where: short stacking energy: -70.087 Base-Backbone interact. energy: -0.145 local terms energy: -82.391447 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -182.810857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.810857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.371568 (E_RNA) where: Base-Base interactions energy: -109.521 where: short stacking energy: -63.630 Base-Backbone interact. energy: -0.176 local terms energy: -74.674462 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -189.188292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.188292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.349645 (E_RNA) where: Base-Base interactions energy: -112.789 where: short stacking energy: -59.711 Base-Backbone interact. energy: -0.143 local terms energy: -76.417369 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -11.767 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: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -176.236986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.236986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.246982 (E_RNA) where: Base-Base interactions energy: -113.267 where: short stacking energy: -49.462 Base-Backbone interact. energy: -0.331 local terms energy: -62.649285 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -263.891639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.891639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.111095 (E_RNA) where: Base-Base interactions energy: -170.066 where: short stacking energy: -90.238 Base-Backbone interact. energy: -0.811 local terms energy: -93.233339 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -22.273 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -272.127580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.127580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.172768 (E_RNA) where: Base-Base interactions energy: -178.280 where: short stacking energy: -97.063 Base-Backbone interact. energy: -1.320 local terms energy: -92.572778 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -255.233799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.233799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.233799 (E_RNA) where: Base-Base interactions energy: -156.460 where: short stacking energy: -76.335 Base-Backbone interact. energy: -0.066 local terms energy: -98.707291 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -227.228373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.228373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.240408 (E_RNA) where: Base-Base interactions energy: -150.757 where: short stacking energy: -74.926 Base-Backbone interact. energy: -0.010 local terms energy: -76.472745 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -14.120 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: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -244.989083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.989083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.055458 (E_RNA) where: Base-Base interactions energy: -156.575 where: short stacking energy: -89.751 Base-Backbone interact. energy: -0.147 local terms energy: -88.333522 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -26.438 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: 65 Temperature: 1.150000 Total energy: -202.183935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.183935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.289817 (E_RNA) where: Base-Base interactions energy: -131.068 where: short stacking energy: -91.440 Base-Backbone interact. energy: 6.350 local terms energy: -77.572203 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -184.618829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.618829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.618420 (E_RNA) where: Base-Base interactions energy: -116.123 where: short stacking energy: -66.321 Base-Backbone interact. energy: -0.538 local terms energy: -69.957783 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -189.971742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.971742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.355680 (E_RNA) where: Base-Base interactions energy: -108.330 where: short stacking energy: -62.003 Base-Backbone interact. energy: -0.235 local terms energy: -83.790623 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -185.712398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.712398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.781615 (E_RNA) where: Base-Base interactions energy: -113.630 where: short stacking energy: -47.972 Base-Backbone interact. energy: -0.599 local terms energy: -71.551805 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -7.494 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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -159.877315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.877315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.910223 (E_RNA) where: Base-Base interactions energy: -89.446 where: short stacking energy: -42.508 Base-Backbone interact. energy: 0.164 local terms energy: -70.628884 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -283.496016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.496016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.708509 (E_RNA) where: Base-Base interactions energy: -174.409 where: short stacking energy: -91.544 Base-Backbone interact. energy: -0.116 local terms energy: -109.183070 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -23.540 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: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -281.351762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.351762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.362513 (E_RNA) where: Base-Base interactions energy: -174.511 where: short stacking energy: -99.768 Base-Backbone interact. energy: -0.115 local terms energy: -106.736164 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -272.001807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.001807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.231977 (E_RNA) where: Base-Base interactions energy: -167.521 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.002 local terms energy: -104.709330 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -221.730135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.730135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.730135 (E_RNA) where: Base-Base interactions energy: -129.593 where: short stacking energy: -74.270 Base-Backbone interact. energy: -0.308 local terms energy: -91.829505 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -13.638 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -245.597140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.597140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.742036 (E_RNA) where: Base-Base interactions energy: -156.112 where: short stacking energy: -93.075 Base-Backbone interact. energy: -0.023 local terms energy: -89.606600 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -198.828645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.828645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.828645 (E_RNA) where: Base-Base interactions energy: -117.962 where: short stacking energy: -71.945 Base-Backbone interact. energy: -0.233 local terms energy: -80.633435 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -19.185 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -189.000947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.000947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.192660 (E_RNA) where: Base-Base interactions energy: -106.207 where: short stacking energy: -55.218 Base-Backbone interact. energy: -0.296 local terms energy: -84.690496 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -14.580 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: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -174.316606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.316606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.342414 (E_RNA) where: Base-Base interactions energy: -95.217 where: short stacking energy: -55.471 Base-Backbone interact. energy: -0.198 local terms energy: -78.927542 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -11.289 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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -173.269456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.269456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.309045 (E_RNA) where: Base-Base interactions energy: -98.436 where: short stacking energy: -44.575 Base-Backbone interact. energy: -0.383 local terms energy: -74.490431 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -8.287 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: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -162.566239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.566239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.591467 (E_RNA) where: Base-Base interactions energy: -102.112 where: short stacking energy: -52.482 Base-Backbone interact. energy: -0.276 local terms energy: -60.203073 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -9.198 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -3.004 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -269.721945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.721945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.734109 (E_RNA) where: Base-Base interactions energy: -163.405 where: short stacking energy: -95.761 Base-Backbone interact. energy: 0.363 local terms energy: -106.692156 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -25.038 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: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -279.127511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.127511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.241073 (E_RNA) where: Base-Base interactions energy: -176.461 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.032 local terms energy: -102.747846 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -251.262268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.262268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.276967 (E_RNA) where: Base-Base interactions energy: -157.143 where: short stacking energy: -85.273 Base-Backbone interact. energy: -0.839 local terms energy: -93.295203 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -221.895139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.895139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.898052 (E_RNA) where: Base-Base interactions energy: -131.624 where: short stacking energy: -70.650 Base-Backbone interact. energy: 0.171 local terms energy: -90.444567 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -16.077 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: 67 Temperature: 1.100000 Total energy: -211.012819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.012819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.365200 (E_RNA) where: Base-Base interactions energy: -131.628 where: short stacking energy: -61.995 Base-Backbone interact. energy: 0.027 local terms energy: -80.764464 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -183.039590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.039590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.111035 (E_RNA) where: Base-Base interactions energy: -106.689 where: short stacking energy: -61.287 Base-Backbone interact. energy: -0.047 local terms energy: -76.374843 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -14.217 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: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -205.609202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.609202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.782133 (E_RNA) where: Base-Base interactions energy: -123.584 where: short stacking energy: -74.015 Base-Backbone interact. energy: -0.057 local terms energy: -82.140502 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -25.138 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: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -178.957727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.957727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.931682 (E_RNA) where: Base-Base interactions energy: -108.385 where: short stacking energy: -44.774 Base-Backbone interact. energy: -0.729 local terms energy: -71.817110 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -7.161 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -161.798018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.798018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.837777 (E_RNA) where: Base-Base interactions energy: -100.088 where: short stacking energy: -41.859 Base-Backbone interact. energy: -0.249 local terms energy: -61.500946 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -5.784 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -162.905802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.905802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.905802 (E_RNA) where: Base-Base interactions energy: -82.153 where: short stacking energy: -40.751 Base-Backbone interact. energy: -0.970 local terms energy: -79.783327 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -17.094 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: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -283.445934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.445934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.445934 (E_RNA) where: Base-Base interactions energy: -176.216 where: short stacking energy: -108.608 Base-Backbone interact. energy: -0.017 local terms energy: -107.213140 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -31.309 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -251.112508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.112508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.140286 (E_RNA) where: Base-Base interactions energy: -156.098 where: short stacking energy: -90.732 Base-Backbone interact. energy: -0.454 local terms energy: -94.587747 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -245.438185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.438185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.450189 (E_RNA) where: Base-Base interactions energy: -153.082 where: short stacking energy: -80.863 Base-Backbone interact. energy: -0.174 local terms energy: -92.194955 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -225.228086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.228086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.228086 (E_RNA) where: Base-Base interactions energy: -137.423 where: short stacking energy: -76.663 Base-Backbone interact. energy: -0.135 local terms energy: -87.670807 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -20.263 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -222.411768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.411768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.045265 (E_RNA) where: Base-Base interactions energy: -133.388 where: short stacking energy: -61.908 Base-Backbone interact. energy: -0.051 local terms energy: -89.606560 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -184.102908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.102908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.102908 (E_RNA) where: Base-Base interactions energy: -102.670 where: short stacking energy: -57.643 Base-Backbone interact. energy: -0.152 local terms energy: -81.280823 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -5.816 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: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -195.371449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.371449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.410841 (E_RNA) where: Base-Base interactions energy: -121.335 where: short stacking energy: -59.801 Base-Backbone interact. energy: -0.321 local terms energy: -73.754879 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -188.464214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.464214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.552868 (E_RNA) where: Base-Base interactions energy: -112.096 where: short stacking energy: -52.308 Base-Backbone interact. energy: -0.475 local terms energy: -75.981752 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -9.199 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: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -168.587296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.587296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.905175 (E_RNA) where: Base-Base interactions energy: -105.857 where: short stacking energy: -54.000 Base-Backbone interact. energy: -0.434 local terms energy: -62.614315 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -8.787 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: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -176.908676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.908676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.908676 (E_RNA) where: Base-Base interactions energy: -111.728 where: short stacking energy: -63.483 Base-Backbone interact. energy: -0.496 local terms energy: -64.684513 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -9.440 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: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -284.148821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.148821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.148821 (E_RNA) where: Base-Base interactions energy: -181.510 where: short stacking energy: -110.555 Base-Backbone interact. energy: -0.007 local terms energy: -102.631555 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -280.354212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.354212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.354212 (E_RNA) where: Base-Base interactions energy: -169.530 where: short stacking energy: -100.551 Base-Backbone interact. energy: 1.508 local terms energy: -112.331526 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -238.544277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.544277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.630842 (E_RNA) where: Base-Base interactions energy: -139.082 where: short stacking energy: -66.183 Base-Backbone interact. energy: -0.147 local terms energy: -99.402126 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -227.750156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.750156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.959269 (E_RNA) where: Base-Base interactions energy: -139.741 where: short stacking energy: -70.223 Base-Backbone interact. energy: -0.661 local terms energy: -87.557252 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -12.980 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -219.142031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.142031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.163672 (E_RNA) where: Base-Base interactions energy: -131.393 where: short stacking energy: -69.526 Base-Backbone interact. energy: -0.444 local terms energy: -87.326529 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -19.383 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: 69 Temperature: 1.150000 Total energy: -187.872649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.872649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.018079 (E_RNA) where: Base-Base interactions energy: -111.457 where: short stacking energy: -50.738 Base-Backbone interact. energy: -0.426 local terms energy: -79.134731 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -202.313985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.313985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.402412 (E_RNA) where: Base-Base interactions energy: -122.056 where: short stacking energy: -64.834 Base-Backbone interact. energy: -0.432 local terms energy: -79.915117 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -15.290 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: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -193.515497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.515497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.515497 (E_RNA) where: Base-Base interactions energy: -115.449 where: short stacking energy: -60.187 Base-Backbone interact. energy: -0.117 local terms energy: -77.949336 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -179.321609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.321609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.512401 (E_RNA) where: Base-Base interactions energy: -100.914 where: short stacking energy: -65.623 Base-Backbone interact. energy: -0.219 local terms energy: -78.379376 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -15.438 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: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -171.701077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.701077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.701077 (E_RNA) where: Base-Base interactions energy: -89.225 where: short stacking energy: -44.190 Base-Backbone interact. energy: 0.480 local terms energy: -82.956645 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -294.394196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.394196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.396265 (E_RNA) where: Base-Base interactions energy: -190.523 where: short stacking energy: -107.415 Base-Backbone interact. energy: -0.023 local terms energy: -103.850894 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -268.839479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.839479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.897606 (E_RNA) where: Base-Base interactions energy: -159.058 where: short stacking energy: -96.744 Base-Backbone interact. energy: -0.209 local terms energy: -109.631212 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -240.858752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.858752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.151712 (E_RNA) where: Base-Base interactions energy: -151.003 where: short stacking energy: -76.190 Base-Backbone interact. energy: 0.237 local terms energy: -90.385602 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -10.480 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: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -245.404721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.404721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.429938 (E_RNA) where: Base-Base interactions energy: -147.147 where: short stacking energy: -82.636 Base-Backbone interact. energy: -0.038 local terms energy: -98.245228 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -235.297630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.297630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.346263 (E_RNA) where: Base-Base interactions energy: -139.381 where: short stacking energy: -79.288 Base-Backbone interact. energy: -0.116 local terms energy: -95.849431 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -21.560 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: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -220.314600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.314600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.484535 (E_RNA) where: Base-Base interactions energy: -130.386 where: short stacking energy: -69.462 Base-Backbone interact. energy: 0.029 local terms energy: -90.126853 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -15.794 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: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -195.704612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.704612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.704612 (E_RNA) where: Base-Base interactions energy: -120.382 where: short stacking energy: -57.105 Base-Backbone interact. energy: -0.018 local terms energy: -75.305552 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -9.640 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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -194.625231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.625231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.625231 (E_RNA) where: Base-Base interactions energy: -122.391 where: short stacking energy: -61.684 Base-Backbone interact. energy: -0.163 local terms energy: -72.071250 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -179.984221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.984221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.989958 (E_RNA) where: Base-Base interactions energy: -112.128 where: short stacking energy: -53.693 Base-Backbone interact. energy: -0.323 local terms energy: -67.539188 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -161.864209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.864209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.351338 (E_RNA) where: Base-Base interactions energy: -88.615 where: short stacking energy: -47.030 Base-Backbone interact. energy: -0.517 local terms energy: -75.219566 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -3.906 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -276.363443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.363443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.419434 (E_RNA) where: Base-Base interactions energy: -167.782 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.157 local terms energy: -108.480544 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -267.651667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.651667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.882999 (E_RNA) where: Base-Base interactions energy: -169.909 where: short stacking energy: -91.367 Base-Backbone interact. energy: -0.101 local terms energy: -97.873032 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -21.841 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: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -239.889229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.889229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.889229 (E_RNA) where: Base-Base interactions energy: -152.197 where: short stacking energy: -86.402 Base-Backbone interact. energy: -0.988 local terms energy: -86.704251 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -18.077 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: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -257.642564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.642564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.649881 (E_RNA) where: Base-Base interactions energy: -179.566 where: short stacking energy: -80.599 Base-Backbone interact. energy: -0.304 local terms energy: -77.779609 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -213.041653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.041653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.255147 (E_RNA) where: Base-Base interactions energy: -120.209 where: short stacking energy: -67.364 Base-Backbone interact. energy: -0.672 local terms energy: -92.373778 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -17.837 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -201.265046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.265046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.392401 (E_RNA) where: Base-Base interactions energy: -130.598 where: short stacking energy: -83.079 Base-Backbone interact. energy: -0.920 local terms energy: -69.874248 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -3.890 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -182.965254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.965254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.965254 (E_RNA) where: Base-Base interactions energy: -100.642 where: short stacking energy: -57.330 Base-Backbone interact. energy: -0.107 local terms energy: -82.216018 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -183.386597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.386597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.596842 (E_RNA) where: Base-Base interactions energy: -98.075 where: short stacking energy: -51.985 Base-Backbone interact. energy: -0.195 local terms energy: -87.326536 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -196.602333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.602333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.673897 (E_RNA) where: Base-Base interactions energy: -121.757 where: short stacking energy: -58.935 Base-Backbone interact. energy: -0.665 local terms energy: -74.251936 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -158.405060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.405060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.441018 (E_RNA) where: Base-Base interactions energy: -87.320 where: short stacking energy: -53.252 Base-Backbone interact. energy: -0.185 local terms energy: -70.936207 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -16.422 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: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -259.035158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.035158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.187829 (E_RNA) where: Base-Base interactions energy: -159.710 where: short stacking energy: -87.290 Base-Backbone interact. energy: -0.373 local terms energy: -99.104959 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -255.149794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.149794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.289808 (E_RNA) where: Base-Base interactions energy: -152.503 where: short stacking energy: -83.510 Base-Backbone interact. energy: -0.040 local terms energy: -102.746761 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -248.397476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.397476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.406112 (E_RNA) where: Base-Base interactions energy: -168.127 where: short stacking energy: -77.635 Base-Backbone interact. energy: 1.595 local terms energy: -81.873836 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -245.590891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.590891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.152728 (E_RNA) where: Base-Base interactions energy: -147.666 where: short stacking energy: -80.072 Base-Backbone interact. energy: -1.370 local terms energy: -97.116337 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -202.741587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.741587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.901049 (E_RNA) where: Base-Base interactions energy: -117.693 where: short stacking energy: -62.393 Base-Backbone interact. energy: -0.329 local terms energy: -84.879677 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -220.447266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.447266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.447266 (E_RNA) where: Base-Base interactions energy: -136.290 where: short stacking energy: -71.130 Base-Backbone interact. energy: -0.473 local terms energy: -83.684361 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -200.947173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.947173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.953413 (E_RNA) where: Base-Base interactions energy: -106.831 where: short stacking energy: -59.200 Base-Backbone interact. energy: -0.372 local terms energy: -93.750530 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -14.256 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -171.778268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.778268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.811550 (E_RNA) where: Base-Base interactions energy: -99.365 where: short stacking energy: -52.968 Base-Backbone interact. energy: 1.336 local terms energy: -73.782047 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -169.876381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.876381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.827790 (E_RNA) where: Base-Base interactions energy: -105.691 where: short stacking energy: -49.673 Base-Backbone interact. energy: -0.204 local terms energy: -65.932721 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -6.682 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: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -162.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.430666 (E_RNA) where: Base-Base interactions energy: -95.017 where: short stacking energy: -48.114 Base-Backbone interact. energy: -0.154 local terms energy: -69.259827 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -10.597 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -267.807220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.807220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.254505 (E_RNA) where: Base-Base interactions energy: -161.670 where: short stacking energy: -94.938 Base-Backbone interact. energy: -0.014 local terms energy: -106.570639 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -269.339712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.339712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.339712 (E_RNA) where: Base-Base interactions energy: -175.389 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.208 local terms energy: -93.743458 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -246.507526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.507526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.634862 (E_RNA) where: Base-Base interactions energy: -159.342 where: short stacking energy: -95.862 Base-Backbone interact. energy: -0.145 local terms energy: -87.148488 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -19.828 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: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -248.516732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.516732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.782520 (E_RNA) where: Base-Base interactions energy: -154.530 where: short stacking energy: -76.868 Base-Backbone interact. energy: -0.289 local terms energy: -93.964202 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -21.208 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: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -217.383709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.383709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.491468 (E_RNA) where: Base-Base interactions energy: -129.373 where: short stacking energy: -74.350 Base-Backbone interact. energy: -0.106 local terms energy: -88.013359 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -206.007586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.007586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.289190 (E_RNA) where: Base-Base interactions energy: -129.577 where: short stacking energy: -60.274 Base-Backbone interact. energy: -0.270 local terms energy: -76.441585 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -192.656999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.656999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.728662 (E_RNA) where: Base-Base interactions energy: -118.725 where: short stacking energy: -67.706 Base-Backbone interact. energy: -0.066 local terms energy: -73.938147 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -198.021913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.021913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.035283 (E_RNA) where: Base-Base interactions energy: -120.406 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.737 local terms energy: -76.892457 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -12.329 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: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -170.007816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.007816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.811050 (E_RNA) where: Base-Base interactions energy: -94.547 where: short stacking energy: -49.168 Base-Backbone interact. energy: -0.096 local terms energy: -77.168494 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -177.556249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.556249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.782525 (E_RNA) where: Base-Base interactions energy: -114.116 where: short stacking energy: -46.324 Base-Backbone interact. energy: -0.209 local terms energy: -65.458304 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -11.466 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -285.426927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.426927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.888392 (E_RNA) where: Base-Base interactions energy: -181.786 where: short stacking energy: -89.535 Base-Backbone interact. energy: -0.399 local terms energy: -103.703393 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -20.888 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: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -262.123702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.123702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.351716 (E_RNA) where: Base-Base interactions energy: -162.368 where: short stacking energy: -89.842 Base-Backbone interact. energy: -0.356 local terms energy: -99.628126 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -23.016 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: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -260.979067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.979067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.169625 (E_RNA) where: Base-Base interactions energy: -163.972 where: short stacking energy: -87.254 Base-Backbone interact. energy: -0.049 local terms energy: -97.148739 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -21.526 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: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -236.677012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.677012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.747542 (E_RNA) where: Base-Base interactions energy: -142.819 where: short stacking energy: -83.972 Base-Backbone interact. energy: -0.265 local terms energy: -93.662752 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -212.580598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.580598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.580598 (E_RNA) where: Base-Base interactions energy: -129.546 where: short stacking energy: -76.218 Base-Backbone interact. energy: -0.334 local terms energy: -82.700573 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -207.381974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.381974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.381974 (E_RNA) where: Base-Base interactions energy: -127.700 where: short stacking energy: -69.609 Base-Backbone interact. energy: -0.501 local terms energy: -79.180949 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -9.663 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: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -201.116423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.116423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175242 (E_RNA) where: Base-Base interactions energy: -109.462 where: short stacking energy: -54.765 Base-Backbone interact. energy: 0.644 local terms energy: -94.357843 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -13.244 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -203.346628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.346628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.439390 (E_RNA) where: Base-Base interactions energy: -107.516 where: short stacking energy: -55.654 Base-Backbone interact. energy: -0.101 local terms energy: -95.823019 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -168.731340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.731340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.808622 (E_RNA) where: Base-Base interactions energy: -94.925 where: short stacking energy: -47.043 Base-Backbone interact. energy: -0.079 local terms energy: -73.804620 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -167.144833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.144833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.144833 (E_RNA) where: Base-Base interactions energy: -100.043 where: short stacking energy: -57.165 Base-Backbone interact. energy: -0.114 local terms energy: -66.987411 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -8.788 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: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -290.049574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.049574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.443429 (E_RNA) where: Base-Base interactions energy: -184.742 where: short stacking energy: -92.501 Base-Backbone interact. energy: -0.351 local terms energy: -105.349663 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -22.268 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: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -283.314820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.314820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.414272 (E_RNA) where: Base-Base interactions energy: -175.889 where: short stacking energy: -101.103 Base-Backbone interact. energy: -0.017 local terms energy: -107.509012 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -235.405771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.405771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.726008 (E_RNA) where: Base-Base interactions energy: -148.746 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.238 local terms energy: -86.741595 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -14.239 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: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -230.200407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.200407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.200407 (E_RNA) where: Base-Base interactions energy: -144.544 where: short stacking energy: -75.436 Base-Backbone interact. energy: -0.103 local terms energy: -85.553058 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -225.418182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.418182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.492642 (E_RNA) where: Base-Base interactions energy: -131.306 where: short stacking energy: -64.037 Base-Backbone interact. energy: -0.099 local terms energy: -94.087192 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -221.457996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.457996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.599185 (E_RNA) where: Base-Base interactions energy: -132.746 where: short stacking energy: -63.321 Base-Backbone interact. energy: -0.272 local terms energy: -88.581265 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -15.092 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: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -196.316865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.316865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.316865 (E_RNA) where: Base-Base interactions energy: -105.000 where: short stacking energy: -63.232 Base-Backbone interact. energy: -0.126 local terms energy: -91.190898 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -180.982462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.982462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.151064 (E_RNA) where: Base-Base interactions energy: -107.962 where: short stacking energy: -65.172 Base-Backbone interact. energy: -0.623 local terms energy: -72.566341 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -13.534 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: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -174.811367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.811367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.959878 (E_RNA) where: Base-Base interactions energy: -104.322 where: short stacking energy: -57.961 Base-Backbone interact. energy: -0.073 local terms energy: -70.564430 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -172.972983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.972983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.840162 (E_RNA) where: Base-Base interactions energy: -106.911 where: short stacking energy: -52.764 Base-Backbone interact. energy: -0.157 local terms energy: -67.772880 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -8.912 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: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -289.604478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.604478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.604478 (E_RNA) where: Base-Base interactions energy: -175.882 where: short stacking energy: -101.977 Base-Backbone interact. energy: -0.052 local terms energy: -113.670372 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -271.026068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.026068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.145503 (E_RNA) where: Base-Base interactions energy: -172.248 where: short stacking energy: -91.782 Base-Backbone interact. energy: -0.394 local terms energy: -98.503777 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -23.554 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: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -231.172779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.172779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.216108 (E_RNA) where: Base-Base interactions energy: -145.492 where: short stacking energy: -83.594 Base-Backbone interact. energy: -0.247 local terms energy: -85.476900 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -14.956 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -214.498209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.498209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.583244 (E_RNA) where: Base-Base interactions energy: -135.844 where: short stacking energy: -70.699 Base-Backbone interact. energy: -0.418 local terms energy: -78.321934 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -11.435 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -236.606771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.606771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.800268 (E_RNA) where: Base-Base interactions energy: -137.357 where: short stacking energy: -71.007 Base-Backbone interact. energy: -1.581 local terms energy: -97.861861 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -226.439451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.439451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.447042 (E_RNA) where: Base-Base interactions energy: -146.994 where: short stacking energy: -76.644 Base-Backbone interact. energy: -0.892 local terms energy: -78.560876 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -19.298 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: 76 Temperature: 1.200000 Total energy: -177.917197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.917197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.921313 (E_RNA) where: Base-Base interactions energy: -102.199 where: short stacking energy: -54.675 Base-Backbone interact. energy: -0.589 local terms energy: -75.133547 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -8.907 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -164.278065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.278065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.278065 (E_RNA) where: Base-Base interactions energy: -96.388 where: short stacking energy: -52.118 Base-Backbone interact. energy: -0.328 local terms energy: -67.562478 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -177.083164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.083164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.086187 (E_RNA) where: Base-Base interactions energy: -110.451 where: short stacking energy: -42.777 Base-Backbone interact. energy: -0.658 local terms energy: -65.976823 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -175.098860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.098860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.123626 (E_RNA) where: Base-Base interactions energy: -97.583 where: short stacking energy: -46.235 Base-Backbone interact. energy: -0.042 local terms energy: -77.498391 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -278.113770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.113770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.166480 (E_RNA) where: Base-Base interactions energy: -159.320 where: short stacking energy: -92.814 Base-Backbone interact. energy: -0.017 local terms energy: -118.829683 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -276.028981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.028981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.028981 (E_RNA) where: Base-Base interactions energy: -176.438 where: short stacking energy: -87.612 Base-Backbone interact. energy: -0.493 local terms energy: -99.098084 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -258.859966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.859966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.859966 (E_RNA) where: Base-Base interactions energy: -169.419 where: short stacking energy: -90.517 Base-Backbone interact. energy: 2.536 local terms energy: -91.976623 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -254.604600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.604600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.536510 (E_RNA) where: Base-Base interactions energy: -160.083 where: short stacking energy: -83.069 Base-Backbone interact. energy: -0.624 local terms energy: -98.829367 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 4.932 (S_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: 77 Temperature: 1.100000 Total energy: -238.972781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.972781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.019057 (E_RNA) where: Base-Base interactions energy: -148.226 where: short stacking energy: -83.007 Base-Backbone interact. energy: 0.125 local terms energy: -90.918025 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -228.538053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.538053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.538053 (E_RNA) where: Base-Base interactions energy: -141.991 where: short stacking energy: -70.254 Base-Backbone interact. energy: -0.172 local terms energy: -86.375213 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -19.239 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: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -185.470095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.470095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.782351 (E_RNA) where: Base-Base interactions energy: -106.586 where: short stacking energy: -54.288 Base-Backbone interact. energy: -1.197 local terms energy: -79.999857 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -12.308 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -170.361477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.361477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.442342 (E_RNA) where: Base-Base interactions energy: -98.885 where: short stacking energy: -54.853 Base-Backbone interact. energy: 0.187 local terms energy: -71.744063 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -5.433 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: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -180.073528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.073528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.121813 (E_RNA) where: Base-Base interactions energy: -107.945 where: short stacking energy: -53.553 Base-Backbone interact. energy: -0.210 local terms energy: -71.966751 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -7.962 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -171.506554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.506554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.066567 (E_RNA) where: Base-Base interactions energy: -100.549 where: short stacking energy: -62.074 Base-Backbone interact. energy: -0.228 local terms energy: -73.289604 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -293.425013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.425013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.063939 (E_RNA) where: Base-Base interactions energy: -187.645 where: short stacking energy: -85.139 Base-Backbone interact. energy: -0.955 local terms energy: -105.463853 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -259.366754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.366754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.696755 (E_RNA) where: Base-Base interactions energy: -160.422 where: short stacking energy: -89.911 Base-Backbone interact. energy: -0.021 local terms energy: -99.253951 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -254.723060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.723060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.739909 (E_RNA) where: Base-Base interactions energy: -162.704 where: short stacking energy: -84.627 Base-Backbone interact. energy: 0.771 local terms energy: -92.807539 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -16.914 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: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -223.422645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.422645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.474742 (E_RNA) where: Base-Base interactions energy: -138.386 where: short stacking energy: -76.361 Base-Backbone interact. energy: -0.796 local terms energy: -84.292459 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -17.437 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: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -224.026574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.026574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.271554 (E_RNA) where: Base-Base interactions energy: -136.565 where: short stacking energy: -80.591 Base-Backbone interact. energy: -0.173 local terms energy: -87.533787 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -18.679 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: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -229.370915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.370915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.425728 (E_RNA) where: Base-Base interactions energy: -148.039 where: short stacking energy: -77.755 Base-Backbone interact. energy: -0.007 local terms energy: -81.380283 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -20.166 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: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -181.725760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.725760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.802125 (E_RNA) where: Base-Base interactions energy: -101.192 where: short stacking energy: -63.044 Base-Backbone interact. energy: -0.033 local terms energy: -80.577262 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -165.731072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.731072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.403466 (E_RNA) where: Base-Base interactions energy: -108.137 where: short stacking energy: -61.616 Base-Backbone interact. energy: -0.094 local terms energy: -59.172825 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -8.902 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -177.298023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.298023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.797535 (E_RNA) where: Base-Base interactions energy: -103.916 where: short stacking energy: -49.909 Base-Backbone interact. energy: -0.112 local terms energy: -75.769802 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -5.241 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -149.592042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.592042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.595984 (E_RNA) where: Base-Base interactions energy: -91.667 where: short stacking energy: -55.839 Base-Backbone interact. energy: -0.533 local terms energy: -57.396785 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -287.357912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.357912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.712450 (E_RNA) where: Base-Base interactions energy: -188.331 where: short stacking energy: -95.262 Base-Backbone interact. energy: -0.574 local terms energy: -98.807288 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.355 (S_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: 79 Temperature: 0.950000 Total energy: -254.545592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.545592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.548986 (E_RNA) where: Base-Base interactions energy: -149.696 where: short stacking energy: -75.089 Base-Backbone interact. energy: -0.106 local terms energy: -104.747228 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -259.214068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.214068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.297655 (E_RNA) where: Base-Base interactions energy: -153.746 where: short stacking energy: -80.861 Base-Backbone interact. energy: -0.137 local terms energy: -105.414726 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -24.979 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: 79 Temperature: 1.050000 Total energy: -229.253718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.253718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.253718 (E_RNA) where: Base-Base interactions energy: -136.866 where: short stacking energy: -67.355 Base-Backbone interact. energy: -0.731 local terms energy: -91.655927 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -14.645 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: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -220.825716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.825716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.941170 (E_RNA) where: Base-Base interactions energy: -128.727 where: short stacking energy: -79.594 Base-Backbone interact. energy: -0.083 local terms energy: -92.130961 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -22.394 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: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -183.897479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.897479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.050685 (E_RNA) where: Base-Base interactions energy: -103.901 where: short stacking energy: -56.966 Base-Backbone interact. energy: -0.265 local terms energy: -79.884266 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -203.615451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.615451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.615451 (E_RNA) where: Base-Base interactions energy: -122.302 where: short stacking energy: -61.766 Base-Backbone interact. energy: -0.376 local terms energy: -80.938038 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -175.989634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.989634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.160318 (E_RNA) where: Base-Base interactions energy: -107.899 where: short stacking energy: -43.227 Base-Backbone interact. energy: -2.164 local terms energy: -66.097181 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -2.865 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: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -195.861333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.861333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.520865 (E_RNA) where: Base-Base interactions energy: -114.715 where: short stacking energy: -62.050 Base-Backbone interact. energy: -0.024 local terms energy: -82.781070 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -15.475 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: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -183.057449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.057449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.699772 (E_RNA) where: Base-Base interactions energy: -117.094 where: short stacking energy: -61.646 Base-Backbone interact. energy: -0.285 local terms energy: -66.320812 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -266.161497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.161497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.161497 (E_RNA) where: Base-Base interactions energy: -161.647 where: short stacking energy: -98.811 Base-Backbone interact. energy: -0.054 local terms energy: -104.459627 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -285.904310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.904310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.203467 (E_RNA) where: Base-Base interactions energy: -182.354 where: short stacking energy: -96.979 Base-Backbone interact. energy: -0.096 local terms energy: -103.753321 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -26.909 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: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -271.804370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.804370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.820063 (E_RNA) where: Base-Base interactions energy: -189.329 where: short stacking energy: -76.628 Base-Backbone interact. energy: -0.053 local terms energy: -82.437814 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -232.656717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.656717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.692874 (E_RNA) where: Base-Base interactions energy: -141.795 where: short stacking energy: -75.211 Base-Backbone interact. energy: -0.279 local terms energy: -90.618440 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -232.456523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.456523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.506825 (E_RNA) where: Base-Base interactions energy: -141.349 where: short stacking energy: -86.389 Base-Backbone interact. energy: -0.117 local terms energy: -91.040497 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -24.733 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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -194.625476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.625476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.665140 (E_RNA) where: Base-Base interactions energy: -110.601 where: short stacking energy: -65.834 Base-Backbone interact. energy: -0.084 local terms energy: -83.980124 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -14.821 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: 80 Temperature: 1.200000 Total energy: -198.634254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.634254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.989738 (E_RNA) where: Base-Base interactions energy: -127.578 where: short stacking energy: -70.872 Base-Backbone interact. energy: 0.055 local terms energy: -71.466886 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -171.872963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.872963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.052442 (E_RNA) where: Base-Base interactions energy: -93.797 where: short stacking energy: -47.810 Base-Backbone interact. energy: -1.312 local terms energy: -76.942945 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -7.573 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: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -182.531850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.531850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.719992 (E_RNA) where: Base-Base interactions energy: -110.999 where: short stacking energy: -50.540 Base-Backbone interact. energy: -1.592 local terms energy: -70.129744 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -10.115 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -4.840 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: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -168.781739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.781739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.486374 (E_RNA) where: Base-Base interactions energy: -103.477 where: short stacking energy: -40.131 Base-Backbone interact. energy: 0.094 local terms energy: -67.102953 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -265.503276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.503276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.503276 (E_RNA) where: Base-Base interactions energy: -165.715 where: short stacking energy: -82.726 Base-Backbone interact. energy: -0.280 local terms energy: -99.508837 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -282.466320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.466320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.466320 (E_RNA) where: Base-Base interactions energy: -181.470 where: short stacking energy: -100.989 Base-Backbone interact. energy: -0.777 local terms energy: -100.219245 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -275.730863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.730863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.730863 (E_RNA) where: Base-Base interactions energy: -178.237 where: short stacking energy: -90.552 Base-Backbone interact. energy: 0.337 local terms energy: -97.830199 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -230.669256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.669256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.669256 (E_RNA) where: Base-Base interactions energy: -146.940 where: short stacking energy: -73.641 Base-Backbone interact. energy: -1.045 local terms energy: -82.683638 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -11.702 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -228.053744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.053744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.078588 (E_RNA) where: Base-Base interactions energy: -132.481 where: short stacking energy: -70.914 Base-Backbone interact. energy: -0.134 local terms energy: -95.463168 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -215.512130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.512130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.614814 (E_RNA) where: Base-Base interactions energy: -125.624 where: short stacking energy: -73.999 Base-Backbone interact. energy: -0.894 local terms energy: -89.097102 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -197.413774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.413774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.413774 (E_RNA) where: Base-Base interactions energy: -120.876 where: short stacking energy: -60.739 Base-Backbone interact. energy: -0.582 local terms energy: -75.955902 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -8.139 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: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -196.895244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.895244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.954529 (E_RNA) where: Base-Base interactions energy: -120.457 where: short stacking energy: -55.920 Base-Backbone interact. energy: -0.244 local terms energy: -76.253432 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -11.159 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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -158.504639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.504639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.442917 (E_RNA) where: Base-Base interactions energy: -84.015 where: short stacking energy: -42.909 Base-Backbone interact. energy: -0.301 local terms energy: -76.127478 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -178.312194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.312194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.528567 (E_RNA) where: Base-Base interactions energy: -108.120 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.160 local terms energy: -72.248631 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -11.410 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: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -271.984652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.984652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.024978 (E_RNA) where: Base-Base interactions energy: -171.142 where: short stacking energy: -88.813 Base-Backbone interact. energy: -0.210 local terms energy: -100.672660 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -266.200015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.200015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.072753 (E_RNA) where: Base-Base interactions energy: -180.174 where: short stacking energy: -79.864 Base-Backbone interact. energy: -0.889 local terms energy: -86.009787 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -269.468186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.468186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.545876 (E_RNA) where: Base-Base interactions energy: -163.861 where: short stacking energy: -84.263 Base-Backbone interact. energy: -0.751 local terms energy: -104.934583 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -22.234 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -225.836173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.836173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.855554 (E_RNA) where: Base-Base interactions energy: -130.480 where: short stacking energy: -69.150 Base-Backbone interact. energy: -0.285 local terms energy: -95.090721 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -18.345 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: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -223.676809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.676809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.676809 (E_RNA) where: Base-Base interactions energy: -136.532 where: short stacking energy: -72.687 Base-Backbone interact. energy: -0.195 local terms energy: -86.949706 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -209.529839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.529839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.529839 (E_RNA) where: Base-Base interactions energy: -123.710 where: short stacking energy: -62.998 Base-Backbone interact. energy: -0.199 local terms energy: -85.621465 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -16.073 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: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -200.599291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.599291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.742147 (E_RNA) where: Base-Base interactions energy: -135.655 where: short stacking energy: -66.980 Base-Backbone interact. energy: -0.560 local terms energy: -64.527130 where: bonds (distance) C4'-P energy: -1.100 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -10.014 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -195.558071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.558071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.580681 (E_RNA) where: Base-Base interactions energy: -118.063 where: short stacking energy: -59.405 Base-Backbone interact. energy: -0.246 local terms energy: -77.271559 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -11.250 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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -175.816178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.816178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.858818 (E_RNA) where: Base-Base interactions energy: -99.104 where: short stacking energy: -56.676 Base-Backbone interact. energy: -0.362 local terms energy: -76.393131 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -10.202 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: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -170.700411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.700411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.491832 (E_RNA) where: Base-Base interactions energy: -103.242 where: short stacking energy: -53.521 Base-Backbone interact. energy: -0.685 local terms energy: -68.564306 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -282.604355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.604355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.791840 (E_RNA) where: Base-Base interactions energy: -174.637 where: short stacking energy: -96.616 Base-Backbone interact. energy: -0.019 local terms energy: -108.136024 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -268.606236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.606236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.606236 (E_RNA) where: Base-Base interactions energy: -170.693 where: short stacking energy: -85.945 Base-Backbone interact. energy: 0.470 local terms energy: -98.382490 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -22.234 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: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -274.468051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.468051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.468051 (E_RNA) where: Base-Base interactions energy: -182.894 where: short stacking energy: -92.284 Base-Backbone interact. energy: -0.584 local terms energy: -90.989499 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -228.467876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.467876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.506374 (E_RNA) where: Base-Base interactions energy: -139.059 where: short stacking energy: -77.054 Base-Backbone interact. energy: -0.007 local terms energy: -89.440868 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -22.090 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: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -228.633403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.633403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.640985 (E_RNA) where: Base-Base interactions energy: -138.202 where: short stacking energy: -74.037 Base-Backbone interact. energy: -0.411 local terms energy: -90.027320 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -16.218 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: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -209.646467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.646467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.651153 (E_RNA) where: Base-Base interactions energy: -128.580 where: short stacking energy: -59.075 Base-Backbone interact. energy: -0.360 local terms energy: -80.711312 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -11.679 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -195.730406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.730406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.779783 (E_RNA) where: Base-Base interactions energy: -119.891 where: short stacking energy: -60.604 Base-Backbone interact. energy: -0.247 local terms energy: -75.642083 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -7.686 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: 83 Temperature: 1.250000 Total energy: -184.397457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.397457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.397457 (E_RNA) where: Base-Base interactions energy: -113.375 where: short stacking energy: -61.337 Base-Backbone interact. energy: -0.711 local terms energy: -70.311297 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -11.499 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: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -174.527385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.527385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.333478 (E_RNA) where: Base-Base interactions energy: -108.634 where: short stacking energy: -57.537 Base-Backbone interact. energy: -0.313 local terms energy: -67.386219 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -190.465153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.465153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.393603 (E_RNA) where: Base-Base interactions energy: -119.134 where: short stacking energy: -48.450 Base-Backbone interact. energy: -0.937 local terms energy: -72.322571 where: bonds (distance) C4'-P energy: -8.956 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -8.106 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: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -294.122681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.122681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.412551 (E_RNA) where: Base-Base interactions energy: -182.166 where: short stacking energy: -95.840 Base-Backbone interact. energy: -1.432 local terms energy: -110.814063 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -28.293 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: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -265.389498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.389498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.389498 (E_RNA) where: Base-Base interactions energy: -170.783 where: short stacking energy: -80.039 Base-Backbone interact. energy: -0.347 local terms energy: -94.259529 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -15.258 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: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -250.987628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.987628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.007424 (E_RNA) where: Base-Base interactions energy: -155.775 where: short stacking energy: -88.929 Base-Backbone interact. energy: -0.041 local terms energy: -95.191269 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -241.335674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.335674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.335674 (E_RNA) where: Base-Base interactions energy: -154.840 where: short stacking energy: -87.275 Base-Backbone interact. energy: -0.531 local terms energy: -85.964230 where: bonds (distance) C4'-P energy: -8.145 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -19.838 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: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -243.095246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.095246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.121429 (E_RNA) where: Base-Base interactions energy: -137.468 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.001 local terms energy: -105.652784 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -23.940 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: 84 Temperature: 1.150000 Total energy: -188.756493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.756493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.934453 (E_RNA) where: Base-Base interactions energy: -114.706 where: short stacking energy: -53.437 Base-Backbone interact. energy: -0.645 local terms energy: -73.583353 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -4.576 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -197.126662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.126662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.138668 (E_RNA) where: Base-Base interactions energy: -114.651 where: short stacking energy: -57.575 Base-Backbone interact. energy: -0.027 local terms energy: -82.461327 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -9.744 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: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -204.640237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.640237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.640237 (E_RNA) where: Base-Base interactions energy: -125.068 where: short stacking energy: -59.898 Base-Backbone interact. energy: -0.681 local terms energy: -78.891975 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -9.541 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: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -168.000163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.000163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.105650 (E_RNA) where: Base-Base interactions energy: -97.254 where: short stacking energy: -47.885 Base-Backbone interact. energy: -0.701 local terms energy: -72.150325 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -159.398126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.398126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.759074 (E_RNA) where: Base-Base interactions energy: -95.491 where: short stacking energy: -54.348 Base-Backbone interact. energy: 1.537 local terms energy: -66.804738 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -293.873984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.873984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.906612 (E_RNA) where: Base-Base interactions energy: -183.521 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.078 local terms energy: -110.307193 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -267.746933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.746933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.795709 (E_RNA) where: Base-Base interactions energy: -159.893 where: short stacking energy: -83.543 Base-Backbone interact. energy: -0.325 local terms energy: -107.577494 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -265.070122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.070122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.075214 (E_RNA) where: Base-Base interactions energy: -173.743 where: short stacking energy: -85.365 Base-Backbone interact. energy: -0.394 local terms energy: -90.938398 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -18.091 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: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -228.982831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.982831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.172839 (E_RNA) where: Base-Base interactions energy: -143.538 where: short stacking energy: -68.738 Base-Backbone interact. energy: -0.611 local terms energy: -85.023834 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -10.892 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: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -225.127059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.127059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.127059 (E_RNA) where: Base-Base interactions energy: -141.243 where: short stacking energy: -79.093 Base-Backbone interact. energy: 2.412 local terms energy: -86.296748 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -213.946977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.946977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.031315 (E_RNA) where: Base-Base interactions energy: -120.280 where: short stacking energy: -56.463 Base-Backbone interact. energy: 1.067 local terms energy: -94.818559 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -11.452 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: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -188.827258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.827258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.827258 (E_RNA) where: Base-Base interactions energy: -110.660 where: short stacking energy: -59.448 Base-Backbone interact. energy: -0.263 local terms energy: -77.904531 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -209.742019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.742019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.752223 (E_RNA) where: Base-Base interactions energy: -131.997 where: short stacking energy: -66.143 Base-Backbone interact. energy: -0.419 local terms energy: -77.336790 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -11.527 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: 85 Temperature: 1.300000 Total energy: -165.837090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.837090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.702277 (E_RNA) where: Base-Base interactions energy: -102.169 where: short stacking energy: -54.916 Base-Backbone interact. energy: -0.093 local terms energy: -65.441196 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -163.113347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.113347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.049420 (E_RNA) where: Base-Base interactions energy: -97.069 where: short stacking energy: -42.226 Base-Backbone interact. energy: -0.369 local terms energy: -66.611979 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -278.784499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.784499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.784499 (E_RNA) where: Base-Base interactions energy: -174.617 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.052 local terms energy: -104.114969 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -255.591195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.591195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.591195 (E_RNA) where: Base-Base interactions energy: -169.533 where: short stacking energy: -91.780 Base-Backbone interact. energy: -0.462 local terms energy: -85.596011 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -256.915330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.915330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.915330 (E_RNA) where: Base-Base interactions energy: -160.252 where: short stacking energy: -72.948 Base-Backbone interact. energy: 1.096 local terms energy: -97.759366 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -17.597 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: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -248.114412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.114412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.114412 (E_RNA) where: Base-Base interactions energy: -165.170 where: short stacking energy: -86.283 Base-Backbone interact. energy: -0.234 local terms energy: -82.711037 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -23.242 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: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -227.274096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.274096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.284254 (E_RNA) where: Base-Base interactions energy: -136.592 where: short stacking energy: -79.901 Base-Backbone interact. energy: -0.609 local terms energy: -90.083104 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -17.985 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -195.399580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.399580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.399580 (E_RNA) where: Base-Base interactions energy: -112.599 where: short stacking energy: -66.638 Base-Backbone interact. energy: -0.434 local terms energy: -82.366180 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -12.703 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: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -208.322762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.322762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.363847 (E_RNA) where: Base-Base interactions energy: -133.201 where: short stacking energy: -65.841 Base-Backbone interact. energy: -0.613 local terms energy: -74.549423 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -12.792 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: 86 Temperature: 1.250000 Total energy: -182.844148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.844148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.174489 (E_RNA) where: Base-Base interactions energy: -104.414 where: short stacking energy: -57.845 Base-Backbone interact. energy: -0.104 local terms energy: -80.656929 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -10.633 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -11.807 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -167.223841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.223841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.223841 (E_RNA) where: Base-Base interactions energy: -99.473 where: short stacking energy: -49.062 Base-Backbone interact. energy: -0.771 local terms energy: -66.980256 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -6.735 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -158.054685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.054685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.843555 (E_RNA) where: Base-Base interactions energy: -97.004 where: short stacking energy: -48.336 Base-Backbone interact. energy: -0.288 local terms energy: -62.552050 where: bonds (distance) C4'-P energy: -9.520 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -9.885 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: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -273.342299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.342299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.633311 (E_RNA) where: Base-Base interactions energy: -174.914 where: short stacking energy: -101.420 Base-Backbone interact. energy: -0.211 local terms energy: -98.508135 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -266.135568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.135568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.268139 (E_RNA) where: Base-Base interactions energy: -163.883 where: short stacking energy: -82.114 Base-Backbone interact. energy: -0.400 local terms energy: -101.985421 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -26.774 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: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -264.409451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.409451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.455310 (E_RNA) where: Base-Base interactions energy: -166.584 where: short stacking energy: -81.614 Base-Backbone interact. energy: -0.232 local terms energy: -97.638852 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -242.323653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.323653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.408006 (E_RNA) where: Base-Base interactions energy: -150.904 where: short stacking energy: -95.069 Base-Backbone interact. energy: -0.089 local terms energy: -91.415005 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -27.558 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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -232.314326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.314326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.365803 (E_RNA) where: Base-Base interactions energy: -145.963 where: short stacking energy: -78.939 Base-Backbone interact. energy: -0.337 local terms energy: -86.065557 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -19.445 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: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -206.333152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.333152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.847661 (E_RNA) where: Base-Base interactions energy: -129.472 where: short stacking energy: -63.078 Base-Backbone interact. energy: -0.541 local terms energy: -77.834650 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -186.309175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.309175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.389839 (E_RNA) where: Base-Base interactions energy: -110.199 where: short stacking energy: -61.080 Base-Backbone interact. energy: -0.319 local terms energy: -75.871536 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -9.164 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: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -180.425568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.425568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.434154 (E_RNA) where: Base-Base interactions energy: -104.048 where: short stacking energy: -55.675 Base-Backbone interact. energy: -0.101 local terms energy: -76.285163 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -8.525 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: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -169.886229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.886229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.982976 (E_RNA) where: Base-Base interactions energy: -94.712 where: short stacking energy: -51.668 Base-Backbone interact. energy: -0.334 local terms energy: -76.936460 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -7.220 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: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -178.743649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.743649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.743649 (E_RNA) where: Base-Base interactions energy: -103.216 where: short stacking energy: -47.583 Base-Backbone interact. energy: -0.224 local terms energy: -75.303234 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -258.930588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.930588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.951248 (E_RNA) where: Base-Base interactions energy: -161.892 where: short stacking energy: -92.255 Base-Backbone interact. energy: -0.182 local terms energy: -96.876561 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -271.487839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.487839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.712275 (E_RNA) where: Base-Base interactions energy: -174.869 where: short stacking energy: -95.025 Base-Backbone interact. energy: 1.601 local terms energy: -98.444150 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -22.181 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: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -236.565411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.565411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.717713 (E_RNA) where: Base-Base interactions energy: -140.615 where: short stacking energy: -81.026 Base-Backbone interact. energy: -0.262 local terms energy: -95.840971 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -232.974661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.974661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.997733 (E_RNA) where: Base-Base interactions energy: -140.232 where: short stacking energy: -81.426 Base-Backbone interact. energy: 1.120 local terms energy: -93.886174 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -246.889838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.889838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.929538 (E_RNA) where: Base-Base interactions energy: -150.786 where: short stacking energy: -86.710 Base-Backbone interact. energy: -0.102 local terms energy: -96.041231 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -24.804 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: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -220.875322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.875322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.634880 (E_RNA) where: Base-Base interactions energy: -132.281 where: short stacking energy: -74.082 Base-Backbone interact. energy: -0.125 local terms energy: -90.228767 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 1.760 (S_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: 88 Temperature: 1.200000 Total energy: -200.128079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.128079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.359289 (E_RNA) where: Base-Base interactions energy: -116.011 where: short stacking energy: -75.379 Base-Backbone interact. energy: -0.004 local terms energy: -84.344621 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -16.442 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: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -180.106809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.106809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.159262 (E_RNA) where: Base-Base interactions energy: -100.435 where: short stacking energy: -58.415 Base-Backbone interact. energy: 0.155 local terms energy: -79.879277 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -181.489060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.489060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.894852 (E_RNA) where: Base-Base interactions energy: -127.282 where: short stacking energy: -52.469 Base-Backbone interact. energy: -0.886 local terms energy: -55.726675 where: bonds (distance) C4'-P energy: -6.444 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -1.213 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -158.568669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.568669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.652821 (E_RNA) where: Base-Base interactions energy: -99.217 where: short stacking energy: -46.294 Base-Backbone interact. energy: -0.345 local terms energy: -59.090294 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -255.796750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.796750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.836065 (E_RNA) where: Base-Base interactions energy: -152.482 where: short stacking energy: -96.129 Base-Backbone interact. energy: -0.002 local terms energy: -103.351831 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -268.893347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.893347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.279919 (E_RNA) where: Base-Base interactions energy: -157.252 where: short stacking energy: -92.499 Base-Backbone interact. energy: -0.007 local terms energy: -112.020911 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -28.756 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: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -245.788258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.788258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.788258 (E_RNA) where: Base-Base interactions energy: -158.791 where: short stacking energy: -77.616 Base-Backbone interact. energy: 0.748 local terms energy: -87.745349 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -258.033822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.033822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.065039 (E_RNA) where: Base-Base interactions energy: -164.145 where: short stacking energy: -81.186 Base-Backbone interact. energy: -0.055 local terms energy: -93.865195 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -214.491234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.491234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.496651 (E_RNA) where: Base-Base interactions energy: -139.365 where: short stacking energy: -78.598 Base-Backbone interact. energy: -0.098 local terms energy: -75.033405 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -205.985490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.985490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.674497 (E_RNA) where: Base-Base interactions energy: -123.421 where: short stacking energy: -68.338 Base-Backbone interact. energy: -0.127 local terms energy: -84.126017 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -195.126486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.126486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.227333 (E_RNA) where: Base-Base interactions energy: -114.478 where: short stacking energy: -69.036 Base-Backbone interact. energy: -0.100 local terms energy: -80.648763 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -176.606896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.606896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.656438 (E_RNA) where: Base-Base interactions energy: -97.981 where: short stacking energy: -52.320 Base-Backbone interact. energy: 0.096 local terms energy: -78.770974 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -182.718252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.718252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.537199 (E_RNA) where: Base-Base interactions energy: -113.779 where: short stacking energy: -57.682 Base-Backbone interact. energy: -0.306 local terms energy: -71.451384 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -14.261 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: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -175.551784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.551784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.054641 (E_RNA) where: Base-Base interactions energy: -101.850 where: short stacking energy: -51.595 Base-Backbone interact. energy: -0.628 local terms energy: -74.577191 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -13.966 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: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -279.122922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.122922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.201228 (E_RNA) where: Base-Base interactions energy: -171.638 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.430 local terms energy: -107.132526 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -269.020067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.020067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.020067 (E_RNA) where: Base-Base interactions energy: -169.873 where: short stacking energy: -100.954 Base-Backbone interact. energy: 1.407 local terms energy: -100.553964 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -260.354436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.354436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.473974 (E_RNA) where: Base-Base interactions energy: -162.920 where: short stacking energy: -88.238 Base-Backbone interact. energy: -0.119 local terms energy: -97.434661 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -243.787221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.787221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.790687 (E_RNA) where: Base-Base interactions energy: -149.175 where: short stacking energy: -86.669 Base-Backbone interact. energy: -0.043 local terms energy: -94.572281 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -219.719182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.719182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.862365 (E_RNA) where: Base-Base interactions energy: -136.599 where: short stacking energy: -77.349 Base-Backbone interact. energy: -0.210 local terms energy: -85.053898 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -246.882379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.882379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.891331 (E_RNA) where: Base-Base interactions energy: -151.961 where: short stacking energy: -87.611 Base-Backbone interact. energy: -0.584 local terms energy: -94.346660 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -190.758886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.758886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.907454 (E_RNA) where: Base-Base interactions energy: -106.064 where: short stacking energy: -64.365 Base-Backbone interact. energy: -0.440 local terms energy: -84.403994 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -17.822 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: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -174.196965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.196965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.209483 (E_RNA) where: Base-Base interactions energy: -106.790 where: short stacking energy: -56.272 Base-Backbone interact. energy: -0.077 local terms energy: -67.343032 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -173.154633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.154633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.192206 (E_RNA) where: Base-Base interactions energy: -90.201 where: short stacking energy: -41.333 Base-Backbone interact. energy: -0.487 local terms energy: -84.503898 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -172.536839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.536839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.001909 (E_RNA) where: Base-Base interactions energy: -100.063 where: short stacking energy: -44.211 Base-Backbone interact. energy: -1.311 local terms energy: -72.627754 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -0.070 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: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -291.063515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.063515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.063515 (E_RNA) where: Base-Base interactions energy: -176.998 where: short stacking energy: -105.978 Base-Backbone interact. energy: -0.751 local terms energy: -113.314325 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -30.639 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -272.333229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.333229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.333229 (E_RNA) where: Base-Base interactions energy: -170.791 where: short stacking energy: -94.269 Base-Backbone interact. energy: -0.757 local terms energy: -100.785568 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -27.394 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: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -258.671312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.671312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.687418 (E_RNA) where: Base-Base interactions energy: -171.000 where: short stacking energy: -93.143 Base-Backbone interact. energy: -0.201 local terms energy: -87.485578 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -243.234114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.234114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.455728 (E_RNA) where: Base-Base interactions energy: -144.361 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.265 local terms energy: -98.829404 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -21.946 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -209.092759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.092759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.786612 (E_RNA) where: Base-Base interactions energy: -133.281 where: short stacking energy: -70.258 Base-Backbone interact. energy: -0.336 local terms energy: -78.169172 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -186.854876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.854876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.869299 (E_RNA) where: Base-Base interactions energy: -111.010 where: short stacking energy: -61.414 Base-Backbone interact. energy: 0.158 local terms energy: -76.017698 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -9.024 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -188.301030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.301030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.301030 (E_RNA) where: Base-Base interactions energy: -93.744 where: short stacking energy: -57.334 Base-Backbone interact. energy: -0.877 local terms energy: -93.679612 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -13.863 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: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -188.264774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.264774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.532918 (E_RNA) where: Base-Base interactions energy: -118.705 where: short stacking energy: -51.476 Base-Backbone interact. energy: -0.064 local terms energy: -71.763476 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -175.550585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.550585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.882025 (E_RNA) where: Base-Base interactions energy: -100.004 where: short stacking energy: -48.220 Base-Backbone interact. energy: -0.031 local terms energy: -75.846993 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -163.965559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.965559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.223605 (E_RNA) where: Base-Base interactions energy: -102.321 where: short stacking energy: -47.688 Base-Backbone interact. energy: 0.155 local terms energy: -64.057696 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: 1.191 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -283.965084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.965084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.977004 (E_RNA) where: Base-Base interactions energy: -183.549 where: short stacking energy: -106.454 Base-Backbone interact. energy: -0.642 local terms energy: -99.786105 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -267.356307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.356307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.628649 (E_RNA) where: Base-Base interactions energy: -167.869 where: short stacking energy: -96.596 Base-Backbone interact. energy: -0.010 local terms energy: -99.749452 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -20.825 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: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -247.962655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.962655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.983523 (E_RNA) where: Base-Base interactions energy: -154.552 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.075 local terms energy: -93.356468 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -247.356565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.356565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.672255 (E_RNA) where: Base-Base interactions energy: -147.039 where: short stacking energy: -89.234 Base-Backbone interact. energy: -0.002 local terms energy: -100.630379 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -23.796 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: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -211.278125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.278125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.412998 (E_RNA) where: Base-Base interactions energy: -126.428 where: short stacking energy: -73.249 Base-Backbone interact. energy: -0.536 local terms energy: -84.449108 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -15.030 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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -227.755351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.755351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.710686 (E_RNA) where: Base-Base interactions energy: -143.701 where: short stacking energy: -74.260 Base-Backbone interact. energy: -0.195 local terms energy: -85.814574 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -15.981 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -208.140207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.140207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.722472 (E_RNA) where: Base-Base interactions energy: -125.079 where: short stacking energy: -67.768 Base-Backbone interact. energy: -1.286 local terms energy: -83.356724 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -181.537323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.537323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.537323 (E_RNA) where: Base-Base interactions energy: -99.501 where: short stacking energy: -57.674 Base-Backbone interact. energy: -0.320 local terms energy: -81.716164 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -12.564 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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -166.837082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.837082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.007228 (E_RNA) where: Base-Base interactions energy: -100.875 where: short stacking energy: -56.175 Base-Backbone interact. energy: -0.786 local terms energy: -67.346570 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -162.327206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.327206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.330698 (E_RNA) where: Base-Base interactions energy: -87.818 where: short stacking energy: -47.512 Base-Backbone interact. energy: -1.256 local terms energy: -73.256684 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -267.641691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.641691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.652135 (E_RNA) where: Base-Base interactions energy: -167.927 where: short stacking energy: -99.023 Base-Backbone interact. energy: -0.086 local terms energy: -99.638693 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -270.343666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.343666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.354127 (E_RNA) where: Base-Base interactions energy: -167.113 where: short stacking energy: -94.953 Base-Backbone interact. energy: -0.027 local terms energy: -103.214233 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -245.193798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.193798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.193798 (E_RNA) where: Base-Base interactions energy: -139.732 where: short stacking energy: -78.092 Base-Backbone interact. energy: -0.040 local terms energy: -105.421501 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -25.162 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: 93 Temperature: 1.050000 Total energy: -244.329833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.329833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.638030 (E_RNA) where: Base-Base interactions energy: -140.459 where: short stacking energy: -83.534 Base-Backbone interact. energy: -0.941 local terms energy: -103.238288 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -23.488 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: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -210.278390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.278390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.278390 (E_RNA) where: Base-Base interactions energy: -120.405 where: short stacking energy: -62.566 Base-Backbone interact. energy: -0.092 local terms energy: -89.781450 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -18.159 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -211.541028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.541028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.790535 (E_RNA) where: Base-Base interactions energy: -132.897 where: short stacking energy: -74.182 Base-Backbone interact. energy: -0.156 local terms energy: -80.737865 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -200.956021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.956021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.799268 (E_RNA) where: Base-Base interactions energy: -139.791 where: short stacking energy: -65.697 Base-Backbone interact. energy: -0.165 local terms energy: -62.843493 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -184.047459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.047459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.047459 (E_RNA) where: Base-Base interactions energy: -106.530 where: short stacking energy: -64.175 Base-Backbone interact. energy: -0.140 local terms energy: -77.378148 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -163.937529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.937529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.016728 (E_RNA) where: Base-Base interactions energy: -92.834 where: short stacking energy: -44.317 Base-Backbone interact. energy: 0.083 local terms energy: -71.265022 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -158.657568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.657568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.663127 (E_RNA) where: Base-Base interactions energy: -95.422 where: short stacking energy: -54.647 Base-Backbone interact. energy: 0.162 local terms energy: -63.403066 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -268.648851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.648851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.734653 (E_RNA) where: Base-Base interactions energy: -160.512 where: short stacking energy: -103.861 Base-Backbone interact. energy: -0.015 local terms energy: -108.207128 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -32.142 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -257.933321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.933321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.984173 (E_RNA) where: Base-Base interactions energy: -156.995 where: short stacking energy: -86.355 Base-Backbone interact. energy: -0.138 local terms energy: -100.850570 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -21.719 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -248.721841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.721841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.809600 (E_RNA) where: Base-Base interactions energy: -150.854 where: short stacking energy: -85.231 Base-Backbone interact. energy: -0.029 local terms energy: -97.927071 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -23.264 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: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -218.751260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.751260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.751260 (E_RNA) where: Base-Base interactions energy: -133.086 where: short stacking energy: -72.833 Base-Backbone interact. energy: -0.587 local terms energy: -85.078412 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -225.046554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.046554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.132480 (E_RNA) where: Base-Base interactions energy: -140.922 where: short stacking energy: -80.599 Base-Backbone interact. energy: 0.376 local terms energy: -84.586085 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -21.317 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -206.036848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.036848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.962264 (E_RNA) where: Base-Base interactions energy: -117.874 where: short stacking energy: -64.866 Base-Backbone interact. energy: -0.542 local terms energy: -89.546669 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -215.179102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.179102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.807626 (E_RNA) where: Base-Base interactions energy: -132.583 where: short stacking energy: -73.332 Base-Backbone interact. energy: 4.183 local terms energy: -89.407306 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -176.171047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.171047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.148995 (E_RNA) where: Base-Base interactions energy: -119.952 where: short stacking energy: -64.242 Base-Backbone interact. energy: 2.929 local terms energy: -61.125941 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -9.661 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: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -173.850141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.850141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.850141 (E_RNA) where: Base-Base interactions energy: -95.620 where: short stacking energy: -47.356 Base-Backbone interact. energy: -0.286 local terms energy: -77.944512 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -9.605 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -163.397353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.397353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.470349 (E_RNA) where: Base-Base interactions energy: -103.113 where: short stacking energy: -61.273 Base-Backbone interact. energy: -0.715 local terms energy: -59.642460 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -8.822 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -264.727865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.727865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.727865 (E_RNA) where: Base-Base interactions energy: -165.506 where: short stacking energy: -102.005 Base-Backbone interact. energy: -0.272 local terms energy: -98.950292 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -246.944831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.944831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.213647 (E_RNA) where: Base-Base interactions energy: -145.684 where: short stacking energy: -84.879 Base-Backbone interact. energy: -0.111 local terms energy: -101.418683 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -25.202 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -259.026419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.026419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.079026 (E_RNA) where: Base-Base interactions energy: -163.001 where: short stacking energy: -85.837 Base-Backbone interact. energy: -0.615 local terms energy: -95.462479 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -16.674 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -237.178513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.178513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.265480 (E_RNA) where: Base-Base interactions energy: -147.594 where: short stacking energy: -78.827 Base-Backbone interact. energy: -0.394 local terms energy: -89.277641 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -216.599780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.599780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.966155 (E_RNA) where: Base-Base interactions energy: -141.561 where: short stacking energy: -65.580 Base-Backbone interact. energy: 0.128 local terms energy: -75.533430 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -10.178 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -197.392231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.392231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.037725 (E_RNA) where: Base-Base interactions energy: -114.887 where: short stacking energy: -59.150 Base-Backbone interact. energy: -0.110 local terms energy: -84.040929 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -8.283 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: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -181.634138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.634138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.432183 (E_RNA) where: Base-Base interactions energy: -105.834 where: short stacking energy: -57.689 Base-Backbone interact. energy: -0.430 local terms energy: -77.168346 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -7.308 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -187.045252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.045252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.045252 (E_RNA) where: Base-Base interactions energy: -120.528 where: short stacking energy: -62.865 Base-Backbone interact. energy: -0.276 local terms energy: -66.241019 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -7.815 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: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -183.214803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.214803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.216941 (E_RNA) where: Base-Base interactions energy: -111.969 where: short stacking energy: -49.304 Base-Backbone interact. energy: 0.148 local terms energy: -71.395995 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -155.228686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.228686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.266387 (E_RNA) where: Base-Base interactions energy: -92.061 where: short stacking energy: -49.315 Base-Backbone interact. energy: -0.214 local terms energy: -62.991497 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -271.879633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.879633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.898025 (E_RNA) where: Base-Base interactions energy: -170.074 where: short stacking energy: -99.238 Base-Backbone interact. energy: 1.007 local terms energy: -102.831266 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -250.447754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.447754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.467532 (E_RNA) where: Base-Base interactions energy: -151.823 where: short stacking energy: -86.400 Base-Backbone interact. energy: -0.002 local terms energy: -98.642654 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -22.581 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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -256.903540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.903540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.039050 (E_RNA) where: Base-Base interactions energy: -154.460 where: short stacking energy: -92.879 Base-Backbone interact. energy: -0.038 local terms energy: -102.541011 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -27.697 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -245.444645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.444645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.473638 (E_RNA) where: Base-Base interactions energy: -158.138 where: short stacking energy: -77.470 Base-Backbone interact. energy: -0.917 local terms energy: -86.418686 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -224.314360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.314360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.484978 (E_RNA) where: Base-Base interactions energy: -131.475 where: short stacking energy: -65.056 Base-Backbone interact. energy: -0.063 local terms energy: -92.947259 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -16.030 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: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -202.835473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.835473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.516639 (E_RNA) where: Base-Base interactions energy: -128.134 where: short stacking energy: -58.702 Base-Backbone interact. energy: -0.245 local terms energy: -76.137444 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -207.345636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.345636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.364114 (E_RNA) where: Base-Base interactions energy: -119.567 where: short stacking energy: -61.332 Base-Backbone interact. energy: 0.738 local terms energy: -88.535042 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -183.715494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.715494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.561986 (E_RNA) where: Base-Base interactions energy: -111.376 where: short stacking energy: -58.455 Base-Backbone interact. energy: -0.395 local terms energy: -73.791026 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -175.575979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.575979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.703063 (E_RNA) where: Base-Base interactions energy: -99.966 where: short stacking energy: -53.702 Base-Backbone interact. energy: -0.130 local terms energy: -75.606831 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -11.624 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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -173.938645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.938645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.144710 (E_RNA) where: Base-Base interactions energy: -89.292 where: short stacking energy: -49.327 Base-Backbone interact. energy: -0.151 local terms energy: -84.701335 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -10.153 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -275.761812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.761812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.761812 (E_RNA) where: Base-Base interactions energy: -165.417 where: short stacking energy: -97.169 Base-Backbone interact. energy: -0.004 local terms energy: -110.340737 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -28.109 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: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -270.037948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.037948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.037948 (E_RNA) where: Base-Base interactions energy: -163.257 where: short stacking energy: -96.583 Base-Backbone interact. energy: -0.262 local terms energy: -106.519383 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -257.019867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.019867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.019867 (E_RNA) where: Base-Base interactions energy: -155.494 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.007 local terms energy: -101.518048 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -258.638335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.638335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.650322 (E_RNA) where: Base-Base interactions energy: -151.174 where: short stacking energy: -88.964 Base-Backbone interact. energy: 0.378 local terms energy: -107.854197 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -25.790 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: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -219.217324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.217324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.225929 (E_RNA) where: Base-Base interactions energy: -131.450 where: short stacking energy: -75.359 Base-Backbone interact. energy: -0.168 local terms energy: -87.607819 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -16.495 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: 97 Temperature: 1.150000 Total energy: -202.253154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.253154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.460589 (E_RNA) where: Base-Base interactions energy: -126.621 where: short stacking energy: -64.952 Base-Backbone interact. energy: 1.372 local terms energy: -79.211579 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -190.339067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.339067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.373689 (E_RNA) where: Base-Base interactions energy: -104.940 where: short stacking energy: -61.310 Base-Backbone interact. energy: -0.704 local terms energy: -84.729015 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -10.835 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -197.329149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.329149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.552351 (E_RNA) where: Base-Base interactions energy: -111.471 where: short stacking energy: -63.152 Base-Backbone interact. energy: -0.054 local terms energy: -87.027736 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -184.380082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.380082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.513194 (E_RNA) where: Base-Base interactions energy: -107.383 where: short stacking energy: -60.957 Base-Backbone interact. energy: 0.287 local terms energy: -78.416741 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -170.392201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.392201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.436180 (E_RNA) where: Base-Base interactions energy: -94.478 where: short stacking energy: -49.763 Base-Backbone interact. energy: -1.582 local terms energy: -74.376049 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -7.930 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: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -296.241162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.241162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.241162 (E_RNA) where: Base-Base interactions energy: -184.482 where: short stacking energy: -118.128 Base-Backbone interact. energy: -0.017 local terms energy: -111.742366 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -29.694 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -265.429636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.429636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.429636 (E_RNA) where: Base-Base interactions energy: -165.114 where: short stacking energy: -93.000 Base-Backbone interact. energy: -0.111 local terms energy: -100.204931 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -24.834 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: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -233.497396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.497396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.543681 (E_RNA) where: Base-Base interactions energy: -148.972 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.769 local terms energy: -83.802910 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -217.375527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.375527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.401196 (E_RNA) where: Base-Base interactions energy: -136.960 where: short stacking energy: -78.789 Base-Backbone interact. energy: -0.156 local terms energy: -80.285458 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -221.604060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.604060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.649660 (E_RNA) where: Base-Base interactions energy: -133.150 where: short stacking energy: -59.222 Base-Backbone interact. energy: -0.176 local terms energy: -88.323451 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -204.617754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.617754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.621397 (E_RNA) where: Base-Base interactions energy: -111.097 where: short stacking energy: -68.489 Base-Backbone interact. energy: -0.007 local terms energy: -93.517480 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -212.120773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.120773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.991959 (E_RNA) where: Base-Base interactions energy: -130.743 where: short stacking energy: -67.497 Base-Backbone interact. energy: -0.302 local terms energy: -82.946538 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -179.860489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.860489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.937919 (E_RNA) where: Base-Base interactions energy: -112.773 where: short stacking energy: -62.430 Base-Backbone interact. energy: -0.339 local terms energy: -66.825802 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -175.488302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.488302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.494508 (E_RNA) where: Base-Base interactions energy: -106.681 where: short stacking energy: -59.451 Base-Backbone interact. energy: 0.126 local terms energy: -68.938997 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -13.154 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: 98 Temperature: 1.350000 Total energy: -171.213388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.213388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.599050 (E_RNA) where: Base-Base interactions energy: -103.567 where: short stacking energy: -49.862 Base-Backbone interact. energy: 2.981 local terms energy: -72.013722 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -291.342220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.342220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.342220 (E_RNA) where: Base-Base interactions energy: -175.182 where: short stacking energy: -114.723 Base-Backbone interact. energy: -0.175 local terms energy: -115.985525 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -288.834943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.834943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.856287 (E_RNA) where: Base-Base interactions energy: -189.287 where: short stacking energy: -84.342 Base-Backbone interact. energy: -0.193 local terms energy: -99.376697 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -244.103230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.103230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.291550 (E_RNA) where: Base-Base interactions energy: -148.871 where: short stacking energy: -82.139 Base-Backbone interact. energy: -0.229 local terms energy: -95.191548 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -20.036 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: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -228.530438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.530438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.639294 (E_RNA) where: Base-Base interactions energy: -136.238 where: short stacking energy: -71.382 Base-Backbone interact. energy: -0.457 local terms energy: -91.944182 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -223.618617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.618617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.618698 (E_RNA) where: Base-Base interactions energy: -134.092 where: short stacking energy: -71.072 Base-Backbone interact. energy: -0.062 local terms energy: -89.464846 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -201.401569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.401569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.017346 (E_RNA) where: Base-Base interactions energy: -124.041 where: short stacking energy: -64.882 Base-Backbone interact. energy: -0.050 local terms energy: -78.926089 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -9.397 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -192.458740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.458740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.155890 (E_RNA) where: Base-Base interactions energy: -105.771 where: short stacking energy: -54.462 Base-Backbone interact. energy: -0.122 local terms energy: -88.263764 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -13.404 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -198.071680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.071680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.867709 (E_RNA) where: Base-Base interactions energy: -112.106 where: short stacking energy: -65.198 Base-Backbone interact. energy: -0.918 local terms energy: -86.844349 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -14.099 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -199.918461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.918461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.918461 (E_RNA) where: Base-Base interactions energy: -123.458 where: short stacking energy: -65.468 Base-Backbone interact. energy: -0.169 local terms energy: -76.290808 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -11.784 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: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -162.100747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.100747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.188859 (E_RNA) where: Base-Base interactions energy: -88.626 where: short stacking energy: -36.848 Base-Backbone interact. energy: -0.243 local terms energy: -73.319893 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -6.730 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: 100 Temperature: 0.900000 Total energy: -299.100480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.100480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.100480 (E_RNA) where: Base-Base interactions energy: -191.738 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.325 local terms energy: -107.037410 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -280.158470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.158470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.234730 (E_RNA) where: Base-Base interactions energy: -167.092 where: short stacking energy: -98.889 Base-Backbone interact. energy: 0.171 local terms energy: -113.314595 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -276.227173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.227173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.238263 (E_RNA) where: Base-Base interactions energy: -174.750 where: short stacking energy: -103.047 Base-Backbone interact. energy: -0.048 local terms energy: -101.439689 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -28.859 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: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -259.162659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.162659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.162659 (E_RNA) where: Base-Base interactions energy: -156.743 where: short stacking energy: -85.762 Base-Backbone interact. energy: 0.358 local terms energy: -102.777624 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -23.359 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: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -201.191611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.191611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.238257 (E_RNA) where: Base-Base interactions energy: -124.066 where: short stacking energy: -62.250 Base-Backbone interact. energy: -0.103 local terms energy: -77.069007 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -215.808304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.808304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.808304 (E_RNA) where: Base-Base interactions energy: -127.550 where: short stacking energy: -78.007 Base-Backbone interact. energy: -0.271 local terms energy: -87.987673 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -203.403057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.403057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.403057 (E_RNA) where: Base-Base interactions energy: -127.718 where: short stacking energy: -65.212 Base-Backbone interact. energy: 0.121 local terms energy: -75.806175 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -12.502 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -183.205229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.205229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.227825 (E_RNA) where: Base-Base interactions energy: -102.153 where: short stacking energy: -57.906 Base-Backbone interact. energy: -0.231 local terms energy: -81.843756 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -166.789528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.789528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.789528 (E_RNA) where: Base-Base interactions energy: -102.256 where: short stacking energy: -42.292 Base-Backbone interact. energy: 0.341 local terms energy: -64.874032 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -3.814 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: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -174.304949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.304949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.476366 (E_RNA) where: Base-Base interactions energy: -94.694 where: short stacking energy: -44.790 Base-Backbone interact. energy: -0.626 local terms energy: -79.156064 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -280.710426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.710426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.710426 (E_RNA) where: Base-Base interactions energy: -179.170 where: short stacking energy: -87.070 Base-Backbone interact. energy: 0.122 local terms energy: -101.663037 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -24.931 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: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -265.689772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.689772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.757978 (E_RNA) where: Base-Base interactions energy: -165.745 where: short stacking energy: -103.193 Base-Backbone interact. energy: -0.019 local terms energy: -99.994155 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -247.538356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.538356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.544026 (E_RNA) where: Base-Base interactions energy: -157.409 where: short stacking energy: -80.870 Base-Backbone interact. energy: -0.199 local terms energy: -89.936128 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -230.605851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.605851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.737996 (E_RNA) where: Base-Base interactions energy: -146.727 where: short stacking energy: -75.318 Base-Backbone interact. energy: -0.642 local terms energy: -83.368315 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -14.654 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -219.834461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.834461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.887001 (E_RNA) where: Base-Base interactions energy: -133.729 where: short stacking energy: -70.527 Base-Backbone interact. energy: 0.043 local terms energy: -86.201456 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -204.122385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.122385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.217936 (E_RNA) where: Base-Base interactions energy: -129.059 where: short stacking energy: -65.573 Base-Backbone interact. energy: 0.231 local terms energy: -75.389791 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -205.958970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.958970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.960144 (E_RNA) where: Base-Base interactions energy: -131.472 where: short stacking energy: -67.170 Base-Backbone interact. energy: -0.423 local terms energy: -74.065864 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -188.888100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.888100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.116957 (E_RNA) where: Base-Base interactions energy: -114.779 where: short stacking energy: -54.326 Base-Backbone interact. energy: -0.308 local terms energy: -76.030163 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -168.121286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.121286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.161069 (E_RNA) where: Base-Base interactions energy: -102.405 where: short stacking energy: -51.001 Base-Backbone interact. energy: -0.304 local terms energy: -65.452029 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -2.598 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: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -172.563748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.563748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.694956 (E_RNA) where: Base-Base interactions energy: -90.223 where: short stacking energy: -54.166 Base-Backbone interact. energy: -0.143 local terms energy: -82.329303 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -266.785147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.785147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.785147 (E_RNA) where: Base-Base interactions energy: -169.722 where: short stacking energy: -88.887 Base-Backbone interact. energy: -0.517 local terms energy: -96.546332 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -23.861 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: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -272.398409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.398409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.441216 (E_RNA) where: Base-Base interactions energy: -167.320 where: short stacking energy: -90.352 Base-Backbone interact. energy: -0.482 local terms energy: -104.639955 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -264.003303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.003303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.003303 (E_RNA) where: Base-Base interactions energy: -164.336 where: short stacking energy: -89.670 Base-Backbone interact. energy: -0.055 local terms energy: -99.613027 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -209.662167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.662167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.662167 (E_RNA) where: Base-Base interactions energy: -121.506 where: short stacking energy: -67.525 Base-Backbone interact. energy: -0.326 local terms energy: -87.829896 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -237.207951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.207951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.504836 (E_RNA) where: Base-Base interactions energy: -146.652 where: short stacking energy: -77.191 Base-Backbone interact. energy: -0.280 local terms energy: -90.573193 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -19.713 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: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -208.006246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.006246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.018541 (E_RNA) where: Base-Base interactions energy: -132.427 where: short stacking energy: -75.402 Base-Backbone interact. energy: -0.137 local terms energy: -75.455055 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -11.308 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: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -199.199076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.199076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.082056 (E_RNA) where: Base-Base interactions energy: -117.648 where: short stacking energy: -73.031 Base-Backbone interact. energy: -0.409 local terms energy: -82.024557 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -187.763635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.763635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.790631 (E_RNA) where: Base-Base interactions energy: -117.701 where: short stacking energy: -63.868 Base-Backbone interact. energy: -1.454 local terms energy: -68.635897 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -10.984 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -181.998081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.998081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.099645 (E_RNA) where: Base-Base interactions energy: -103.915 where: short stacking energy: -59.337 Base-Backbone interact. energy: -0.068 local terms energy: -78.116677 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -14.229 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -170.635796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.635796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.325942 (E_RNA) where: Base-Base interactions energy: -109.227 where: short stacking energy: -55.308 Base-Backbone interact. energy: -0.580 local terms energy: -62.518344 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -0.813 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -280.660684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.660684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.660684 (E_RNA) where: Base-Base interactions energy: -175.268 where: short stacking energy: -100.371 Base-Backbone interact. energy: -0.063 local terms energy: -105.329546 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -274.822813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.822813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.841049 (E_RNA) where: Base-Base interactions energy: -168.223 where: short stacking energy: -92.470 Base-Backbone interact. energy: 1.515 local terms energy: -108.133376 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -256.789662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.789662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.819386 (E_RNA) where: Base-Base interactions energy: -158.163 where: short stacking energy: -94.186 Base-Backbone interact. energy: -0.081 local terms energy: -98.574603 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -267.094322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.094322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.108883 (E_RNA) where: Base-Base interactions energy: -164.144 where: short stacking energy: -101.999 Base-Backbone interact. energy: -0.033 local terms energy: -102.931977 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -246.666670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.666670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.686651 (E_RNA) where: Base-Base interactions energy: -149.104 where: short stacking energy: -78.412 Base-Backbone interact. energy: -0.063 local terms energy: -97.519799 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -24.532 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -196.352981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.352981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.426050 (E_RNA) where: Base-Base interactions energy: -114.472 where: short stacking energy: -53.117 Base-Backbone interact. energy: -0.167 local terms energy: -81.786931 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -10.025 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -196.301227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.301227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.335600 (E_RNA) where: Base-Base interactions energy: -113.739 where: short stacking energy: -60.601 Base-Backbone interact. energy: -0.062 local terms energy: -82.533874 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -11.794 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: 103 Temperature: 1.250000 Total energy: -211.335162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.335162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.461108 (E_RNA) where: Base-Base interactions energy: -132.743 where: short stacking energy: -72.521 Base-Backbone interact. energy: 0.115 local terms energy: -78.832653 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -14.944 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: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -181.909738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.909738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.931800 (E_RNA) where: Base-Base interactions energy: -118.744 where: short stacking energy: -62.646 Base-Backbone interact. energy: -0.148 local terms energy: -63.039787 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -4.933 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: 103 Temperature: 1.350000 Total energy: -175.824077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.824077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.863839 (E_RNA) where: Base-Base interactions energy: -111.686 where: short stacking energy: -52.348 Base-Backbone interact. energy: 1.297 local terms energy: -65.474582 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -7.011 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: 104 Temperature: 0.900000 Total energy: -290.735745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.735745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.924289 (E_RNA) where: Base-Base interactions energy: -189.990 where: short stacking energy: -93.188 Base-Backbone interact. energy: -0.046 local terms energy: -100.887544 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -260.343202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.343202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.412051 (E_RNA) where: Base-Base interactions energy: -166.386 where: short stacking energy: -90.961 Base-Backbone interact. energy: -0.018 local terms energy: -94.008213 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -19.056 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: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -279.976120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.976120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.976120 (E_RNA) where: Base-Base interactions energy: -174.018 where: short stacking energy: -101.534 Base-Backbone interact. energy: -0.005 local terms energy: -105.952773 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -250.795862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.795862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.795862 (E_RNA) where: Base-Base interactions energy: -153.800 where: short stacking energy: -87.285 Base-Backbone interact. energy: -0.952 local terms energy: -96.044027 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -234.411676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.411676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.432190 (E_RNA) where: Base-Base interactions energy: -145.045 where: short stacking energy: -86.664 Base-Backbone interact. energy: -0.081 local terms energy: -89.306100 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -197.359823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.359823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.359823 (E_RNA) where: Base-Base interactions energy: -113.123 where: short stacking energy: -63.218 Base-Backbone interact. energy: -0.106 local terms energy: -84.130786 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -199.679979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.679979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.685953 (E_RNA) where: Base-Base interactions energy: -116.917 where: short stacking energy: -59.940 Base-Backbone interact. energy: -0.041 local terms energy: -82.727481 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -168.264887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.264887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.395374 (E_RNA) where: Base-Base interactions energy: -98.401 where: short stacking energy: -48.027 Base-Backbone interact. energy: -0.210 local terms energy: -70.784406 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -10.261 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -172.579120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.579120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.672734 (E_RNA) where: Base-Base interactions energy: -103.048 where: short stacking energy: -52.250 Base-Backbone interact. energy: 2.001 local terms energy: -71.625697 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -7.780 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: 104 Temperature: 1.350000 Total energy: -163.853473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.853473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.928258 (E_RNA) where: Base-Base interactions energy: -95.474 where: short stacking energy: -46.274 Base-Backbone interact. energy: -0.049 local terms energy: -68.405015 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -293.597053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.597053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.036601 (E_RNA) where: Base-Base interactions energy: -186.960 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.035 local terms energy: -107.041551 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -273.573910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.573910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.573910 (E_RNA) where: Base-Base interactions energy: -171.856 where: short stacking energy: -88.851 Base-Backbone interact. energy: -0.375 local terms energy: -101.341980 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -234.976214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.976214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.069255 (E_RNA) where: Base-Base interactions energy: -136.045 where: short stacking energy: -72.071 Base-Backbone interact. energy: -0.175 local terms energy: -98.849268 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -15.962 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -235.263729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.263729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.398478 (E_RNA) where: Base-Base interactions energy: -145.882 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.074 local terms energy: -89.442374 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -18.745 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: 105 Temperature: 1.100000 Total energy: -242.326391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.326391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.326391 (E_RNA) where: Base-Base interactions energy: -155.657 where: short stacking energy: -104.334 Base-Backbone interact. energy: -0.035 local terms energy: -86.634281 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -28.727 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: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -215.859259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.859259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.859259 (E_RNA) where: Base-Base interactions energy: -127.831 where: short stacking energy: -69.314 Base-Backbone interact. energy: -0.419 local terms energy: -87.609076 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -11.529 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -193.920751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.920751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.258211 (E_RNA) where: Base-Base interactions energy: -122.939 where: short stacking energy: -55.759 Base-Backbone interact. energy: -0.248 local terms energy: -71.071514 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -5.244 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: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -182.887717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.887717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.340097 (E_RNA) where: Base-Base interactions energy: -112.105 where: short stacking energy: -51.525 Base-Backbone interact. energy: -0.214 local terms energy: -73.021198 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 2.452 (S_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: 105 Temperature: 1.300000 Total energy: -177.023783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.023783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.051278 (E_RNA) where: Base-Base interactions energy: -95.767 where: short stacking energy: -54.571 Base-Backbone interact. energy: -0.235 local terms energy: -81.049984 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -183.551548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.551548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.565545 (E_RNA) where: Base-Base interactions energy: -106.030 where: short stacking energy: -55.090 Base-Backbone interact. energy: -0.800 local terms energy: -76.735458 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -291.248967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.248967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.314481 (E_RNA) where: Base-Base interactions energy: -171.558 where: short stacking energy: -103.666 Base-Backbone interact. energy: -0.281 local terms energy: -119.475333 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -274.086832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.086832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.248645 (E_RNA) where: Base-Base interactions energy: -165.702 where: short stacking energy: -89.077 Base-Backbone interact. energy: -0.329 local terms energy: -108.217724 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -27.450 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: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -222.807484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.807484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.807484 (E_RNA) where: Base-Base interactions energy: -134.903 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.017 local terms energy: -87.888355 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -231.380397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.380397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.380397 (E_RNA) where: Base-Base interactions energy: -143.366 where: short stacking energy: -68.424 Base-Backbone interact. energy: 0.668 local terms energy: -88.682452 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -14.490 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -248.722952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.722952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.747567 (E_RNA) where: Base-Base interactions energy: -154.265 where: short stacking energy: -83.858 Base-Backbone interact. energy: -0.011 local terms energy: -94.471071 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -213.306451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.306451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.403997 (E_RNA) where: Base-Base interactions energy: -131.172 where: short stacking energy: -74.190 Base-Backbone interact. energy: -0.011 local terms energy: -84.221295 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -194.899569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.899569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.869383 (E_RNA) where: Base-Base interactions energy: -113.103 where: short stacking energy: -63.065 Base-Backbone interact. energy: -0.092 local terms energy: -83.674151 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -201.108203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.108203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.277279 (E_RNA) where: Base-Base interactions energy: -132.848 where: short stacking energy: -66.627 Base-Backbone interact. energy: 0.771 local terms energy: -69.200329 where: bonds (distance) C4'-P energy: -6.521 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -10.178 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: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -181.641254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.641254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.663887 (E_RNA) where: Base-Base interactions energy: -102.493 where: short stacking energy: -49.516 Base-Backbone interact. energy: -0.769 local terms energy: -78.402138 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -8.226 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -174.262322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.262322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.647510 (E_RNA) where: Base-Base interactions energy: -108.853 where: short stacking energy: -49.053 Base-Backbone interact. energy: -0.128 local terms energy: -66.667263 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -291.290308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.290308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.290308 (E_RNA) where: Base-Base interactions energy: -182.374 where: short stacking energy: -102.643 Base-Backbone interact. energy: -0.338 local terms energy: -108.578441 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -28.914 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: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -284.073481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.073481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.073481 (E_RNA) where: Base-Base interactions energy: -179.964 where: short stacking energy: -90.824 Base-Backbone interact. energy: -1.180 local terms energy: -102.929342 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -20.349 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: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -247.221493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.221493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.244174 (E_RNA) where: Base-Base interactions energy: -144.564 where: short stacking energy: -83.247 Base-Backbone interact. energy: 0.152 local terms energy: -102.831850 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -238.915579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.915579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.994339 (E_RNA) where: Base-Base interactions energy: -136.957 where: short stacking energy: -80.481 Base-Backbone interact. energy: 0.366 local terms energy: -102.403178 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -23.107 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: 107 Temperature: 1.100000 Total energy: -219.316070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.316070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.354351 (E_RNA) where: Base-Base interactions energy: -138.617 where: short stacking energy: -64.872 Base-Backbone interact. energy: 0.848 local terms energy: -81.586135 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -11.027 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -216.365358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.365358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.841754 (E_RNA) where: Base-Base interactions energy: -130.335 where: short stacking energy: -62.375 Base-Backbone interact. energy: -0.738 local terms energy: -86.769102 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -202.209347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.209347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.997435 (E_RNA) where: Base-Base interactions energy: -125.528 where: short stacking energy: -65.689 Base-Backbone interact. energy: -0.687 local terms energy: -77.782923 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -13.296 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: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -202.987883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.987883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.225506 (E_RNA) where: Base-Base interactions energy: -126.195 where: short stacking energy: -47.722 Base-Backbone interact. energy: -0.988 local terms energy: -76.042291 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -8.044 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -175.554923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.554923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.576004 (E_RNA) where: Base-Base interactions energy: -94.643 where: short stacking energy: -48.634 Base-Backbone interact. energy: -0.235 local terms energy: -80.698039 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -8.551 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: 107 Temperature: 1.350000 Total energy: -167.268488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.268488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.310059 (E_RNA) where: Base-Base interactions energy: -91.367 where: short stacking energy: -47.170 Base-Backbone interact. energy: -0.427 local terms energy: -75.515670 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -11.415 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -13.362 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: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -296.606667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.606667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.632811 (E_RNA) where: Base-Base interactions energy: -184.359 where: short stacking energy: -92.419 Base-Backbone interact. energy: -0.958 local terms energy: -111.315113 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -276.163504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.163504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.227043 (E_RNA) where: Base-Base interactions energy: -171.124 where: short stacking energy: -99.589 Base-Backbone interact. energy: -0.064 local terms energy: -105.038931 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -242.053299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.053299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.056903 (E_RNA) where: Base-Base interactions energy: -144.550 where: short stacking energy: -88.142 Base-Backbone interact. energy: -0.013 local terms energy: -97.494096 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -239.529344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.529344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.534290 (E_RNA) where: Base-Base interactions energy: -147.181 where: short stacking energy: -80.095 Base-Backbone interact. energy: -0.452 local terms energy: -91.901129 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -19.091 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -201.607992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.607992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.768725 (E_RNA) where: Base-Base interactions energy: -123.893 where: short stacking energy: -75.462 Base-Backbone interact. energy: -0.098 local terms energy: -79.777632 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -216.936690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.936690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.952882 (E_RNA) where: Base-Base interactions energy: -129.493 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.417 local terms energy: -87.043098 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -13.747 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: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -199.464203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.464203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.490664 (E_RNA) where: Base-Base interactions energy: -120.040 where: short stacking energy: -63.381 Base-Backbone interact. energy: -0.203 local terms energy: -79.247665 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -190.169099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.169099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.682814 (E_RNA) where: Base-Base interactions energy: -114.528 where: short stacking energy: -64.127 Base-Backbone interact. energy: -0.090 local terms energy: -77.064159 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -13.448 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: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -180.892853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.892853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.006595 (E_RNA) where: Base-Base interactions energy: -103.839 where: short stacking energy: -59.059 Base-Backbone interact. energy: -1.303 local terms energy: -75.864532 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -5.373 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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -165.287507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.287507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.512717 (E_RNA) where: Base-Base interactions energy: -95.693 where: short stacking energy: -52.867 Base-Backbone interact. energy: -0.253 local terms energy: -71.567254 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -11.115 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -299.480513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.480513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.480513 (E_RNA) where: Base-Base interactions energy: -185.993 where: short stacking energy: -110.629 Base-Backbone interact. energy: -0.150 local terms energy: -113.337419 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -289.683382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.683382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.827129 (E_RNA) where: Base-Base interactions energy: -176.224 where: short stacking energy: -111.394 Base-Backbone interact. energy: 0.196 local terms energy: -113.798559 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -33.936 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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -259.493949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.493949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.529836 (E_RNA) where: Base-Base interactions energy: -159.239 where: short stacking energy: -96.655 Base-Backbone interact. energy: -0.260 local terms energy: -100.030938 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -25.672 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: 109 Temperature: 1.050000 Total energy: -243.703332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.703332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.743323 (E_RNA) where: Base-Base interactions energy: -149.237 where: short stacking energy: -82.469 Base-Backbone interact. energy: -0.111 local terms energy: -94.395509 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -18.229 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: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -198.360903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.360903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.374145 (E_RNA) where: Base-Base interactions energy: -113.747 where: short stacking energy: -66.678 Base-Backbone interact. energy: -0.582 local terms energy: -86.044700 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -218.686390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.686390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.686390 (E_RNA) where: Base-Base interactions energy: -132.362 where: short stacking energy: -74.154 Base-Backbone interact. energy: -0.136 local terms energy: -86.188758 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -20.080 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -189.708021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.708021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.708021 (E_RNA) where: Base-Base interactions energy: -115.260 where: short stacking energy: -58.460 Base-Backbone interact. energy: -0.156 local terms energy: -74.291375 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -175.723156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.723156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.723156 (E_RNA) where: Base-Base interactions energy: -108.009 where: short stacking energy: -60.491 Base-Backbone interact. energy: 0.114 local terms energy: -67.827596 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -8.334 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -189.169095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.169095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.030139 (E_RNA) where: Base-Base interactions energy: -121.806 where: short stacking energy: -62.587 Base-Backbone interact. energy: -0.158 local terms energy: -69.066268 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -10.949 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: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -186.891998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.891998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.347657 (E_RNA) where: Base-Base interactions energy: -118.757 where: short stacking energy: -54.738 Base-Backbone interact. energy: -0.195 local terms energy: -70.396558 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -6.638 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -292.080006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.080006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.085313 (E_RNA) where: Base-Base interactions energy: -177.122 where: short stacking energy: -95.475 Base-Backbone interact. energy: -0.599 local terms energy: -114.364652 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -30.582 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -265.631668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.631668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.631668 (E_RNA) where: Base-Base interactions energy: -165.870 where: short stacking energy: -95.241 Base-Backbone interact. energy: -0.212 local terms energy: -99.549458 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -19.864 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -254.453601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.453601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.453601 (E_RNA) where: Base-Base interactions energy: -154.106 where: short stacking energy: -87.912 Base-Backbone interact. energy: -0.630 local terms energy: -99.717164 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -20.593 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: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -240.980990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.980990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.994916 (E_RNA) where: Base-Base interactions energy: -154.759 where: short stacking energy: -76.086 Base-Backbone interact. energy: 0.444 local terms energy: -86.680160 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -16.977 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -204.074408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.074408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.199020 (E_RNA) where: Base-Base interactions energy: -123.769 where: short stacking energy: -69.725 Base-Backbone interact. energy: -0.344 local terms energy: -80.085996 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -9.112 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: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -200.048819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.048819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.883269 (E_RNA) where: Base-Base interactions energy: -118.300 where: short stacking energy: -70.569 Base-Backbone interact. energy: -0.818 local terms energy: -82.764903 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -180.101942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.101942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.151793 (E_RNA) where: Base-Base interactions energy: -96.361 where: short stacking energy: -49.797 Base-Backbone interact. energy: -0.204 local terms energy: -83.586655 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -13.898 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: 110 Temperature: 1.250000 Total energy: -190.877904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.877904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.685573 (E_RNA) where: Base-Base interactions energy: -109.957 where: short stacking energy: -66.896 Base-Backbone interact. energy: -0.241 local terms energy: -82.487089 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -13.047 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -173.765928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.765928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.687677 (E_RNA) where: Base-Base interactions energy: -110.328 where: short stacking energy: -47.041 Base-Backbone interact. energy: 1.683 local terms energy: -67.042091 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -180.096710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.096710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.925140 (E_RNA) where: Base-Base interactions energy: -112.831 where: short stacking energy: -58.322 Base-Backbone interact. energy: -0.741 local terms energy: -67.353105 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -8.209 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: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -282.707584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.707584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.720599 (E_RNA) where: Base-Base interactions energy: -175.255 where: short stacking energy: -91.903 Base-Backbone interact. energy: -1.167 local terms energy: -106.298519 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -27.130 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: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -264.464453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.464453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.473202 (E_RNA) where: Base-Base interactions energy: -157.474 where: short stacking energy: -96.428 Base-Backbone interact. energy: -0.011 local terms energy: -106.987733 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -29.261 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: 111 Temperature: 1.000000 Total energy: -253.021625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.021625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.021625 (E_RNA) where: Base-Base interactions energy: -160.948 where: short stacking energy: -87.566 Base-Backbone interact. energy: -0.964 local terms energy: -91.110351 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -19.786 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -251.439200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.439200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.447463 (E_RNA) where: Base-Base interactions energy: -161.246 where: short stacking energy: -80.822 Base-Backbone interact. energy: -0.119 local terms energy: -90.082966 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -18.893 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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -195.590472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.590472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.614929 (E_RNA) where: Base-Base interactions energy: -109.437 where: short stacking energy: -65.640 Base-Backbone interact. energy: -0.660 local terms energy: -85.518080 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -15.745 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: 111 Temperature: 1.150000 Total energy: -201.458002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.458002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.281104 (E_RNA) where: Base-Base interactions energy: -111.851 where: short stacking energy: -53.502 Base-Backbone interact. energy: -0.213 local terms energy: -91.216967 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -9.542 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: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -188.182612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.182612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.897463 (E_RNA) where: Base-Base interactions energy: -113.110 where: short stacking energy: -53.764 Base-Backbone interact. energy: -0.302 local terms energy: -76.485887 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -11.836 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: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -172.350772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.350772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.557899 (E_RNA) where: Base-Base interactions energy: -103.277 where: short stacking energy: -57.089 Base-Backbone interact. energy: 0.098 local terms energy: -72.378525 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: 0.525 Dist. restrs. and SS energy: 3.207 (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: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -177.907031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.907031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.038830 (E_RNA) where: Base-Base interactions energy: -106.262 where: short stacking energy: -62.748 Base-Backbone interact. energy: 0.092 local terms energy: -73.868390 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -13.713 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -160.447101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.447101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.515227 (E_RNA) where: Base-Base interactions energy: -102.426 where: short stacking energy: -48.592 Base-Backbone interact. energy: -1.170 local terms energy: -58.918833 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -298.121867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.121867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.159449 (E_RNA) where: Base-Base interactions energy: -188.523 where: short stacking energy: -86.771 Base-Backbone interact. energy: -0.448 local terms energy: -109.188548 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -261.261716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.261716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.382472 (E_RNA) where: Base-Base interactions energy: -163.129 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.075 local terms energy: -98.178481 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -257.880375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.880375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.880375 (E_RNA) where: Base-Base interactions energy: -157.404 where: short stacking energy: -89.687 Base-Backbone interact. energy: -0.331 local terms energy: -100.145181 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -263.531772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.531772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.601994 (E_RNA) where: Base-Base interactions energy: -163.201 where: short stacking energy: -99.023 Base-Backbone interact. energy: -0.006 local terms energy: -100.395658 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -26.459 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: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -229.006752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.006752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.799619 (E_RNA) where: Base-Base interactions energy: -138.562 where: short stacking energy: -73.648 Base-Backbone interact. energy: -0.290 local terms energy: -91.947559 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -190.423969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.423969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.487717 (E_RNA) where: Base-Base interactions energy: -111.649 where: short stacking energy: -62.632 Base-Backbone interact. energy: -0.037 local terms energy: -78.801710 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -9.193 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -191.413645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.413645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.818471 (E_RNA) where: Base-Base interactions energy: -115.137 where: short stacking energy: -65.621 Base-Backbone interact. energy: -0.237 local terms energy: -77.443869 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -14.437 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: 112 Temperature: 1.250000 Total energy: -182.352504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.352504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.339460 (E_RNA) where: Base-Base interactions energy: -124.318 where: short stacking energy: -59.019 Base-Backbone interact. energy: 2.334 local terms energy: -62.355279 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -9.271 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: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -162.286856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.286856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.549117 (E_RNA) where: Base-Base interactions energy: -90.165 where: short stacking energy: -52.878 Base-Backbone interact. energy: -0.707 local terms energy: -73.677409 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -179.427255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.427255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.447930 (E_RNA) where: Base-Base interactions energy: -100.068 where: short stacking energy: -53.636 Base-Backbone interact. energy: -0.207 local terms energy: -79.172760 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -7.522 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -292.726855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.726855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.726855 (E_RNA) where: Base-Base interactions energy: -191.570 where: short stacking energy: -104.157 Base-Backbone interact. energy: -0.971 local terms energy: -100.185489 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -280.580490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.580490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.816503 (E_RNA) where: Base-Base interactions energy: -174.423 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.115 local terms energy: -106.278682 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -259.118026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.118026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.153863 (E_RNA) where: Base-Base interactions energy: -163.121 where: short stacking energy: -88.805 Base-Backbone interact. energy: -0.051 local terms energy: -95.981589 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -20.068 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -245.258260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.258260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.156723 (E_RNA) where: Base-Base interactions energy: -146.355 where: short stacking energy: -91.673 Base-Backbone interact. energy: -0.236 local terms energy: -100.565886 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -217.105369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.105369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.140265 (E_RNA) where: Base-Base interactions energy: -127.333 where: short stacking energy: -67.859 Base-Backbone interact. energy: 0.407 local terms energy: -90.213727 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -182.648862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.648862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.927068 (E_RNA) where: Base-Base interactions energy: -106.641 where: short stacking energy: -55.215 Base-Backbone interact. energy: -0.810 local terms energy: -76.475972 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -4.683 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: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -196.850817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.850817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.854509 (E_RNA) where: Base-Base interactions energy: -113.806 where: short stacking energy: -53.363 Base-Backbone interact. energy: -0.920 local terms energy: -82.128520 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -185.518082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.518082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.539183 (E_RNA) where: Base-Base interactions energy: -110.465 where: short stacking energy: -52.168 Base-Backbone interact. energy: -0.182 local terms energy: -74.892335 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -8.565 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: 113 Temperature: 1.300000 Total energy: -165.116208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.116208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.116208 (E_RNA) where: Base-Base interactions energy: -93.750 where: short stacking energy: -48.917 Base-Backbone interact. energy: 0.203 local terms energy: -71.569063 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -160.759416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.759416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.218480 (E_RNA) where: Base-Base interactions energy: -94.685 where: short stacking energy: -52.144 Base-Backbone interact. energy: 0.693 local terms energy: -69.226765 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -275.773566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.773566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.859817 (E_RNA) where: Base-Base interactions energy: -178.235 where: short stacking energy: -99.031 Base-Backbone interact. energy: -0.125 local terms energy: -97.499601 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -26.330 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: 114 Temperature: 0.950000 Total energy: -286.380263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.380263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.404580 (E_RNA) where: Base-Base interactions energy: -181.607 where: short stacking energy: -96.864 Base-Backbone interact. energy: 1.051 local terms energy: -105.848776 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -240.360717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.360717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.395522 (E_RNA) where: Base-Base interactions energy: -150.680 where: short stacking energy: -86.581 Base-Backbone interact. energy: -0.139 local terms energy: -89.576296 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -238.816139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.816139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.181211 (E_RNA) where: Base-Base interactions energy: -145.410 where: short stacking energy: -85.286 Base-Backbone interact. energy: -0.013 local terms energy: -95.758102 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -213.577716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.577716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.433434 (E_RNA) where: Base-Base interactions energy: -140.480 where: short stacking energy: -55.918 Base-Backbone interact. energy: -0.637 local terms energy: -74.316307 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -214.482102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.482102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.578244 (E_RNA) where: Base-Base interactions energy: -130.231 where: short stacking energy: -76.183 Base-Backbone interact. energy: -0.213 local terms energy: -84.134021 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -209.122341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.122341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.122341 (E_RNA) where: Base-Base interactions energy: -127.237 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.332 local terms energy: -81.553164 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -185.742939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.742939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.742939 (E_RNA) where: Base-Base interactions energy: -111.753 where: short stacking energy: -57.842 Base-Backbone interact. energy: -0.036 local terms energy: -73.954215 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -2.867 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -163.842514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.842514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.887839 (E_RNA) where: Base-Base interactions energy: -89.147 where: short stacking energy: -49.777 Base-Backbone interact. energy: -0.070 local terms energy: -74.670904 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -144.990770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.990770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.064591 (E_RNA) where: Base-Base interactions energy: -72.211 where: short stacking energy: -32.611 Base-Backbone interact. energy: -0.425 local terms energy: -72.428773 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -2.389 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -284.948068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.948068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.948068 (E_RNA) where: Base-Base interactions energy: -178.336 where: short stacking energy: -100.030 Base-Backbone interact. energy: -0.027 local terms energy: -106.585938 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -283.701649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.701649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.721766 (E_RNA) where: Base-Base interactions energy: -185.281 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.510 local terms energy: -97.930900 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -251.088249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.088249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.088249 (E_RNA) where: Base-Base interactions energy: -160.808 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.050 local terms energy: -90.229841 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -237.638227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.638227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.476930 (E_RNA) where: Base-Base interactions energy: -149.071 where: short stacking energy: -84.022 Base-Backbone interact. energy: -0.152 local terms energy: -90.254024 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -216.244536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.244536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.072672 (E_RNA) where: Base-Base interactions energy: -138.452 where: short stacking energy: -83.347 Base-Backbone interact. energy: -0.049 local terms energy: -79.572011 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -18.525 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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -225.223441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.223441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.385761 (E_RNA) where: Base-Base interactions energy: -137.224 where: short stacking energy: -70.495 Base-Backbone interact. energy: 0.341 local terms energy: -88.501978 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -17.430 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: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -186.304078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.304078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.318056 (E_RNA) where: Base-Base interactions energy: -102.500 where: short stacking energy: -59.265 Base-Backbone interact. energy: 0.312 local terms energy: -84.129603 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -11.531 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -219.671533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.671533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.723724 (E_RNA) where: Base-Base interactions energy: -141.924 where: short stacking energy: -71.846 Base-Backbone interact. energy: 0.389 local terms energy: -78.188413 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -184.251548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.251548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.295822 (E_RNA) where: Base-Base interactions energy: -122.003 where: short stacking energy: -60.931 Base-Backbone interact. energy: 1.498 local terms energy: -63.790849 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -169.718233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.718233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.762781 (E_RNA) where: Base-Base interactions energy: -96.717 where: short stacking energy: -45.321 Base-Backbone interact. energy: -0.629 local terms energy: -72.416436 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -10.728 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: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -284.264475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.264475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.281236 (E_RNA) where: Base-Base interactions energy: -174.742 where: short stacking energy: -108.969 Base-Backbone interact. energy: -0.041 local terms energy: -109.497950 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -275.507833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.507833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.554185 (E_RNA) where: Base-Base interactions energy: -176.038 where: short stacking energy: -99.234 Base-Backbone interact. energy: -0.341 local terms energy: -99.175335 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -23.320 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -239.188215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.188215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.228939 (E_RNA) where: Base-Base interactions energy: -147.292 where: short stacking energy: -79.430 Base-Backbone interact. energy: -2.508 local terms energy: -89.428908 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -17.359 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: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -234.091377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.091377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.741400 (E_RNA) where: Base-Base interactions energy: -146.551 where: short stacking energy: -86.427 Base-Backbone interact. energy: -0.098 local terms energy: -90.092034 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -208.193600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.193600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.168792 (E_RNA) where: Base-Base interactions energy: -127.727 where: short stacking energy: -70.585 Base-Backbone interact. energy: -0.084 local terms energy: -82.357828 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -229.051063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.051063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.053384 (E_RNA) where: Base-Base interactions energy: -143.178 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.731 local terms energy: -85.144235 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -19.471 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -230.136650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.136650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.136650 (E_RNA) where: Base-Base interactions energy: -138.721 where: short stacking energy: -77.325 Base-Backbone interact. energy: -0.242 local terms energy: -91.173716 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -192.960955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.960955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.182946 (E_RNA) where: Base-Base interactions energy: -114.436 where: short stacking energy: -44.837 Base-Backbone interact. energy: -0.411 local terms energy: -78.336584 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -9.495 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: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -170.971656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.971656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.977676 (E_RNA) where: Base-Base interactions energy: -101.545 where: short stacking energy: -55.993 Base-Backbone interact. energy: 0.047 local terms energy: -69.480416 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -10.550 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: 116 Temperature: 1.350000 Total energy: -146.433530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.433530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.696772 (E_RNA) where: Base-Base interactions energy: -78.927 where: short stacking energy: -39.055 Base-Backbone interact. energy: -0.389 local terms energy: -67.380423 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -4.599 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: 117 Temperature: 0.900000 Total energy: -274.480169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.480169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.480169 (E_RNA) where: Base-Base interactions energy: -171.619 where: short stacking energy: -94.915 Base-Backbone interact. energy: 0.085 local terms energy: -102.945638 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -23.097 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: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -285.659530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.659530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.659530 (E_RNA) where: Base-Base interactions energy: -183.793 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.537 local terms energy: -101.329808 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -236.343864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.343864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.449432 (E_RNA) where: Base-Base interactions energy: -145.025 where: short stacking energy: -79.982 Base-Backbone interact. energy: 0.280 local terms energy: -91.704539 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -224.525064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.525064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.405278 (E_RNA) where: Base-Base interactions energy: -132.175 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.219 local terms energy: -94.010919 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -15.068 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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -216.705708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.705708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.872089 (E_RNA) where: Base-Base interactions energy: -128.290 where: short stacking energy: -80.125 Base-Backbone interact. energy: -0.616 local terms energy: -87.965487 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -19.434 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -212.237124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.237124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.500518 (E_RNA) where: Base-Base interactions energy: -126.078 where: short stacking energy: -65.423 Base-Backbone interact. energy: -0.526 local terms energy: -86.897392 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -16.623 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: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -208.430019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.430019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.537377 (E_RNA) where: Base-Base interactions energy: -125.602 where: short stacking energy: -58.488 Base-Backbone interact. energy: -0.452 local terms energy: -82.483512 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -8.520 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -175.145730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.145730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.136066 (E_RNA) where: Base-Base interactions energy: -96.516 where: short stacking energy: -52.989 Base-Backbone interact. energy: -0.591 local terms energy: -79.029295 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -8.853 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: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -173.505744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.505744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.954702 (E_RNA) where: Base-Base interactions energy: -100.401 where: short stacking energy: -43.079 Base-Backbone interact. energy: 0.875 local terms energy: -76.428335 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -149.344787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.344787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.380379 (E_RNA) where: Base-Base interactions energy: -85.358 where: short stacking energy: -39.202 Base-Backbone interact. energy: -0.488 local terms energy: -63.534102 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -1.622 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: 118 Temperature: 0.900000 Total energy: -298.431736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.431736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.450083 (E_RNA) where: Base-Base interactions energy: -196.378 where: short stacking energy: -95.975 Base-Backbone interact. energy: 1.494 local terms energy: -103.566259 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -27.508 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -285.581742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.581742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.581742 (E_RNA) where: Base-Base interactions energy: -180.442 where: short stacking energy: -113.690 Base-Backbone interact. energy: -0.028 local terms energy: -105.111262 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -244.033823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.033823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.033823 (E_RNA) where: Base-Base interactions energy: -150.886 where: short stacking energy: -81.100 Base-Backbone interact. energy: -0.103 local terms energy: -93.044783 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -213.070106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.070106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.800814 (E_RNA) where: Base-Base interactions energy: -130.614 where: short stacking energy: -56.659 Base-Backbone interact. energy: -0.055 local terms energy: -84.132543 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -9.068 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -207.402582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.402582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.230449 (E_RNA) where: Base-Base interactions energy: -125.658 where: short stacking energy: -80.069 Base-Backbone interact. energy: -0.205 local terms energy: -83.367662 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -21.561 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -212.532707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.532707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.532707 (E_RNA) where: Base-Base interactions energy: -129.877 where: short stacking energy: -75.571 Base-Backbone interact. energy: 1.401 local terms energy: -84.057466 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -16.321 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: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -208.398473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.398473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.418821 (E_RNA) where: Base-Base interactions energy: -127.107 where: short stacking energy: -57.595 Base-Backbone interact. energy: -0.161 local terms energy: -81.150565 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -8.903 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: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -164.305849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.305849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.102141 (E_RNA) where: Base-Base interactions energy: -105.481 where: short stacking energy: -58.261 Base-Backbone interact. energy: -0.321 local terms energy: -60.300591 where: bonds (distance) C4'-P energy: -8.230 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -8.873 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: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -177.448572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.448572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.781294 (E_RNA) where: Base-Base interactions energy: -102.990 where: short stacking energy: -51.465 Base-Backbone interact. energy: -0.554 local terms energy: -76.237002 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -13.298 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -175.409345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.846557 (E_RNA) where: Base-Base interactions energy: -107.916 where: short stacking energy: -59.996 Base-Backbone interact. energy: -0.130 local terms energy: -69.801219 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -298.874626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.874626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.909821 (E_RNA) where: Base-Base interactions energy: -196.640 where: short stacking energy: -98.936 Base-Backbone interact. energy: 0.205 local terms energy: -102.474121 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -280.603902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.603902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.721618 (E_RNA) where: Base-Base interactions energy: -172.415 where: short stacking energy: -100.337 Base-Backbone interact. energy: -0.027 local terms energy: -108.279049 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -251.363354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.363354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.374340 (E_RNA) where: Base-Base interactions energy: -157.833 where: short stacking energy: -94.180 Base-Backbone interact. energy: -0.120 local terms energy: -93.421466 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -228.164282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.164282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.449931 (E_RNA) where: Base-Base interactions energy: -136.440 where: short stacking energy: -71.311 Base-Backbone interact. energy: 0.086 local terms energy: -93.096405 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -213.979862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.979862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.539410 (E_RNA) where: Base-Base interactions energy: -142.249 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.160 local terms energy: -73.130789 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -14.476 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: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -194.554172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.554172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.208127 (E_RNA) where: Base-Base interactions energy: -116.794 where: short stacking energy: -60.948 Base-Backbone interact. energy: -0.210 local terms energy: -80.204335 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -207.984050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.984050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.098241 (E_RNA) where: Base-Base interactions energy: -129.118 where: short stacking energy: -78.736 Base-Backbone interact. energy: 0.665 local terms energy: -79.645803 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -17.500 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: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -179.249214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.249214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.746671 (E_RNA) where: Base-Base interactions energy: -99.684 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.407 local terms energy: -79.655147 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -192.179542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.179542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.499730 (E_RNA) where: Base-Base interactions energy: -119.689 where: short stacking energy: -61.554 Base-Backbone interact. energy: -0.268 local terms energy: -72.542279 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -6.797 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: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -163.792200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.792200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.968633 (E_RNA) where: Base-Base interactions energy: -89.454 where: short stacking energy: -34.744 Base-Backbone interact. energy: -0.230 local terms energy: -76.284716 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -5.203 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: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -283.786223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.786223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.802834 (E_RNA) where: Base-Base interactions energy: -171.986 where: short stacking energy: -104.074 Base-Backbone interact. energy: -0.131 local terms energy: -111.686129 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -293.177909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.177909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.206021 (E_RNA) where: Base-Base interactions energy: -180.535 where: short stacking energy: -93.326 Base-Backbone interact. energy: -0.397 local terms energy: -112.273740 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -251.276734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.276734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.276734 (E_RNA) where: Base-Base interactions energy: -156.351 where: short stacking energy: -89.580 Base-Backbone interact. energy: 1.370 local terms energy: -96.295647 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -231.487229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.487229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.120711 (E_RNA) where: Base-Base interactions energy: -147.272 where: short stacking energy: -80.923 Base-Backbone interact. energy: -0.306 local terms energy: -86.543308 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -215.979023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.979023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.979023 (E_RNA) where: Base-Base interactions energy: -124.329 where: short stacking energy: -72.000 Base-Backbone interact. energy: -0.025 local terms energy: -91.625106 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -200.573430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.573430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.191229 (E_RNA) where: Base-Base interactions energy: -119.309 where: short stacking energy: -57.436 Base-Backbone interact. energy: -0.250 local terms energy: -82.631910 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -7.826 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: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -206.123425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.123425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.264374 (E_RNA) where: Base-Base interactions energy: -120.610 where: short stacking energy: -57.932 Base-Backbone interact. energy: -0.493 local terms energy: -85.160911 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -171.605922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.605922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.363352 (E_RNA) where: Base-Base interactions energy: -97.317 where: short stacking energy: -45.654 Base-Backbone interact. energy: -0.273 local terms energy: -75.773336 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -6.627 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: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -160.363610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.363610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.419013 (E_RNA) where: Base-Base interactions energy: -93.171 where: short stacking energy: -50.822 Base-Backbone interact. energy: -0.070 local terms energy: -67.178243 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -172.671775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.671775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.845960 (E_RNA) where: Base-Base interactions energy: -96.688 where: short stacking energy: -51.309 Base-Backbone interact. energy: -0.216 local terms energy: -77.941921 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -282.932048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.932048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.932048 (E_RNA) where: Base-Base interactions energy: -180.278 where: short stacking energy: -102.034 Base-Backbone interact. energy: -0.254 local terms energy: -102.399178 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -26.211 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: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -246.532208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.532208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.822671 (E_RNA) where: Base-Base interactions energy: -148.839 where: short stacking energy: -83.366 Base-Backbone interact. energy: -0.303 local terms energy: -97.680858 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -21.533 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -269.656957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.656957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.656957 (E_RNA) where: Base-Base interactions energy: -168.134 where: short stacking energy: -92.817 Base-Backbone interact. energy: -0.591 local terms energy: -100.931340 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -232.745542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.745542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.855184 (E_RNA) where: Base-Base interactions energy: -136.132 where: short stacking energy: -90.686 Base-Backbone interact. energy: -0.846 local terms energy: -97.877212 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -22.955 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: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -207.540981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.540981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.010465 (E_RNA) where: Base-Base interactions energy: -123.031 where: short stacking energy: -69.269 Base-Backbone interact. energy: -0.100 local terms energy: -86.879544 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -218.641277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.641277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.644648 (E_RNA) where: Base-Base interactions energy: -133.595 where: short stacking energy: -68.557 Base-Backbone interact. energy: -0.110 local terms energy: -84.938957 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -222.019499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.019499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.448582 (E_RNA) where: Base-Base interactions energy: -144.361 where: short stacking energy: -80.265 Base-Backbone interact. energy: -0.580 local terms energy: -78.507459 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -11.164 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -171.111797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.111797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.760339 (E_RNA) where: Base-Base interactions energy: -102.173 where: short stacking energy: -54.634 Base-Backbone interact. energy: -0.117 local terms energy: -70.470545 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -172.042305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.042305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.802623 (E_RNA) where: Base-Base interactions energy: -101.901 where: short stacking energy: -58.822 Base-Backbone interact. energy: -0.338 local terms energy: -71.562862 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -161.494711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.494711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.494711 (E_RNA) where: Base-Base interactions energy: -101.620 where: short stacking energy: -53.199 Base-Backbone interact. energy: -0.204 local terms energy: -59.670036 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -4.436 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: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -281.506468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.506468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.567967 (E_RNA) where: Base-Base interactions energy: -179.204 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.162 local terms energy: -102.202542 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -31.622 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -249.713248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.713248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.713248 (E_RNA) where: Base-Base interactions energy: -156.121 where: short stacking energy: -78.547 Base-Backbone interact. energy: -0.219 local terms energy: -93.373263 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -15.561 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -253.281824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.281824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.305188 (E_RNA) where: Base-Base interactions energy: -162.620 where: short stacking energy: -79.959 Base-Backbone interact. energy: -0.325 local terms energy: -90.360472 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -244.582480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.582480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.596687 (E_RNA) where: Base-Base interactions energy: -156.260 where: short stacking energy: -89.873 Base-Backbone interact. energy: -0.328 local terms energy: -90.008610 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -19.764 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: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -221.434731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.434731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.587427 (E_RNA) where: Base-Base interactions energy: -135.696 where: short stacking energy: -68.502 Base-Backbone interact. energy: -0.232 local terms energy: -85.659168 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -11.156 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -221.586196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.586196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.219947 (E_RNA) where: Base-Base interactions energy: -136.768 where: short stacking energy: -90.502 Base-Backbone interact. energy: -0.147 local terms energy: -86.305110 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -18.543 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: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -207.990741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.990741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.173048 (E_RNA) where: Base-Base interactions energy: -129.373 where: short stacking energy: -71.954 Base-Backbone interact. energy: -0.090 local terms energy: -79.709852 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -13.793 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -185.889477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.889477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.713997 (E_RNA) where: Base-Base interactions energy: -111.100 where: short stacking energy: -55.887 Base-Backbone interact. energy: 0.286 local terms energy: -77.899843 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -168.248367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.248367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.300939 (E_RNA) where: Base-Base interactions energy: -99.413 where: short stacking energy: -45.793 Base-Backbone interact. energy: -0.094 local terms energy: -68.794527 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -5.051 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -161.704480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.704480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.486273 (E_RNA) where: Base-Base interactions energy: -95.799 where: short stacking energy: -45.501 Base-Backbone interact. energy: 1.115 local terms energy: -68.802193 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -3.608 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -283.889829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.889829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.894503 (E_RNA) where: Base-Base interactions energy: -186.442 where: short stacking energy: -101.378 Base-Backbone interact. energy: -0.180 local terms energy: -97.273037 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -261.096279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.096279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.124528 (E_RNA) where: Base-Base interactions energy: -160.951 where: short stacking energy: -93.401 Base-Backbone interact. energy: -0.463 local terms energy: -99.710362 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -260.223693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.223693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.223693 (E_RNA) where: Base-Base interactions energy: -161.068 where: short stacking energy: -86.987 Base-Backbone interact. energy: -0.278 local terms energy: -98.877778 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -28.859 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: 123 Temperature: 1.050000 Total energy: -226.910124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.910124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.780266 (E_RNA) where: Base-Base interactions energy: -142.275 where: short stacking energy: -87.440 Base-Backbone interact. energy: -0.088 local terms energy: -86.417243 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -21.346 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -225.052401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.052401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.052401 (E_RNA) where: Base-Base interactions energy: -137.557 where: short stacking energy: -72.953 Base-Backbone interact. energy: -0.125 local terms energy: -87.370118 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -222.685213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.685213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.145332 (E_RNA) where: Base-Base interactions energy: -139.219 where: short stacking energy: -78.551 Base-Backbone interact. energy: -0.176 local terms energy: -84.750546 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -198.644229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.644229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.680142 (E_RNA) where: Base-Base interactions energy: -122.368 where: short stacking energy: -60.354 Base-Backbone interact. energy: 0.733 local terms energy: -77.046000 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -12.285 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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -195.370073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.370073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.668516 (E_RNA) where: Base-Base interactions energy: -122.174 where: short stacking energy: -63.298 Base-Backbone interact. energy: -0.494 local terms energy: -73.000824 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -8.446 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -12.287 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: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -174.089939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.089939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.224483 (E_RNA) where: Base-Base interactions energy: -107.586 where: short stacking energy: -63.725 Base-Backbone interact. energy: -0.031 local terms energy: -67.608099 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -3.503 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: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -158.748555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.748555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.833265 (E_RNA) where: Base-Base interactions energy: -96.049 where: short stacking energy: -44.605 Base-Backbone interact. energy: -0.212 local terms energy: -62.571948 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -1.092 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -292.181295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.181295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.203080 (E_RNA) where: Base-Base interactions energy: -180.334 where: short stacking energy: -102.483 Base-Backbone interact. energy: -0.244 local terms energy: -111.624944 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -265.743833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.743833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.744259 (E_RNA) where: Base-Base interactions energy: -170.877 where: short stacking energy: -103.849 Base-Backbone interact. energy: -0.105 local terms energy: -94.762144 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -264.642130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.642130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.642130 (E_RNA) where: Base-Base interactions energy: -160.504 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.163 local terms energy: -103.975186 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -23.499 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: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -229.548474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.548474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.634612 (E_RNA) where: Base-Base interactions energy: -141.681 where: short stacking energy: -81.619 Base-Backbone interact. energy: -0.327 local terms energy: -89.626414 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -225.170312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.170312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.272917 (E_RNA) where: Base-Base interactions energy: -144.671 where: short stacking energy: -78.498 Base-Backbone interact. energy: 0.055 local terms energy: -80.656607 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -220.723045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.723045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.717337 (E_RNA) where: Base-Base interactions energy: -130.799 where: short stacking energy: -73.281 Base-Backbone interact. energy: -0.157 local terms energy: -91.761956 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -207.874953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.874953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.881689 (E_RNA) where: Base-Base interactions energy: -132.977 where: short stacking energy: -71.978 Base-Backbone interact. energy: 0.269 local terms energy: -75.173522 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -191.449297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.449297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.491736 (E_RNA) where: Base-Base interactions energy: -115.350 where: short stacking energy: -53.678 Base-Backbone interact. energy: -0.032 local terms energy: -76.109810 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -2.948 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -173.492992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.492992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.977536 (E_RNA) where: Base-Base interactions energy: -102.360 where: short stacking energy: -54.330 Base-Backbone interact. energy: 0.029 local terms energy: -72.646480 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -9.984 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -168.021152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.021152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.059944 (E_RNA) where: Base-Base interactions energy: -91.336 where: short stacking energy: -48.816 Base-Backbone interact. energy: -0.095 local terms energy: -76.629159 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -9.215 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: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -285.640708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.640708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.640708 (E_RNA) where: Base-Base interactions energy: -189.064 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.132 local terms energy: -96.444838 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -269.233445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.233445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.256115 (E_RNA) where: Base-Base interactions energy: -166.078 where: short stacking energy: -100.681 Base-Backbone interact. energy: -0.002 local terms energy: -103.176191 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -240.073555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.073555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.229621 (E_RNA) where: Base-Base interactions energy: -150.905 where: short stacking energy: -88.390 Base-Backbone interact. energy: -0.130 local terms energy: -89.194604 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -11.611 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: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -221.426817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.426817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.493152 (E_RNA) where: Base-Base interactions energy: -129.813 where: short stacking energy: -77.917 Base-Backbone interact. energy: -0.150 local terms energy: -93.530891 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -18.554 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -228.016333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.016333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.071426 (E_RNA) where: Base-Base interactions energy: -137.129 where: short stacking energy: -78.007 Base-Backbone interact. energy: 0.372 local terms energy: -91.314705 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -22.244 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -229.012233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.012233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.120705 (E_RNA) where: Base-Base interactions energy: -136.699 where: short stacking energy: -79.807 Base-Backbone interact. energy: -0.029 local terms energy: -92.392297 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -209.830084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.830084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.830084 (E_RNA) where: Base-Base interactions energy: -123.746 where: short stacking energy: -60.045 Base-Backbone interact. energy: -0.204 local terms energy: -85.880130 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -187.578702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.578702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.588806 (E_RNA) where: Base-Base interactions energy: -113.482 where: short stacking energy: -50.908 Base-Backbone interact. energy: -0.832 local terms energy: -73.275253 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -9.573 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -169.780850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.780850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.793714 (E_RNA) where: Base-Base interactions energy: -96.146 where: short stacking energy: -46.456 Base-Backbone interact. energy: -0.524 local terms energy: -73.123197 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -179.294375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.294375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.294375 (E_RNA) where: Base-Base interactions energy: -100.415 where: short stacking energy: -52.231 Base-Backbone interact. energy: -0.036 local terms energy: -78.843626 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -280.614006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.614006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.630224 (E_RNA) where: Base-Base interactions energy: -169.348 where: short stacking energy: -91.585 Base-Backbone interact. energy: -0.128 local terms energy: -111.154179 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -273.634505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.634505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.650447 (E_RNA) where: Base-Base interactions energy: -168.561 where: short stacking energy: -98.721 Base-Backbone interact. energy: -0.622 local terms energy: -104.467468 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -27.501 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: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -242.896229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.896229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.951477 (E_RNA) where: Base-Base interactions energy: -148.554 where: short stacking energy: -75.694 Base-Backbone interact. energy: -1.274 local terms energy: -93.122871 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -219.950191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.950191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.142567 (E_RNA) where: Base-Base interactions energy: -136.761 where: short stacking energy: -68.438 Base-Backbone interact. energy: -0.263 local terms energy: -85.118422 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -11.450 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: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -207.133375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.133375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.170614 (E_RNA) where: Base-Base interactions energy: -132.027 where: short stacking energy: -61.810 Base-Backbone interact. energy: -0.422 local terms energy: -74.722115 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -10.325 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -224.959886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.959886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.959886 (E_RNA) where: Base-Base interactions energy: -138.948 where: short stacking energy: -62.537 Base-Backbone interact. energy: 0.065 local terms energy: -86.076510 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -194.154956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.154956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.320524 (E_RNA) where: Base-Base interactions energy: -122.782 where: short stacking energy: -57.202 Base-Backbone interact. energy: -0.146 local terms energy: -71.391773 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -11.081 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: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -207.817418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.817418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.869550 (E_RNA) where: Base-Base interactions energy: -125.317 where: short stacking energy: -69.265 Base-Backbone interact. energy: -0.537 local terms energy: -82.015243 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -3.637 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -184.228590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.228590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.247881 (E_RNA) where: Base-Base interactions energy: -114.370 where: short stacking energy: -52.527 Base-Backbone interact. energy: -0.060 local terms energy: -69.817650 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -9.260 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: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -179.152066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.152066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.431541 (E_RNA) where: Base-Base interactions energy: -108.531 where: short stacking energy: -51.288 Base-Backbone interact. energy: -1.107 local terms energy: -69.793041 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -9.591 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -282.427853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.427853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.539794 (E_RNA) where: Base-Base interactions energy: -179.128 where: short stacking energy: -88.287 Base-Backbone interact. energy: -0.039 local terms energy: -103.373226 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -24.014 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: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -285.890946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.890946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.908135 (E_RNA) where: Base-Base interactions energy: -182.015 where: short stacking energy: -100.639 Base-Backbone interact. energy: -0.282 local terms energy: -103.610779 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -251.440227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.440227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.440227 (E_RNA) where: Base-Base interactions energy: -150.564 where: short stacking energy: -90.068 Base-Backbone interact. energy: -0.338 local terms energy: -100.537696 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -223.720730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.720730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.944065 (E_RNA) where: Base-Base interactions energy: -137.954 where: short stacking energy: -72.324 Base-Backbone interact. energy: 0.230 local terms energy: -86.220680 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -15.021 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: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -218.119328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.119328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.488409 (E_RNA) where: Base-Base interactions energy: -136.033 where: short stacking energy: -79.279 Base-Backbone interact. energy: -0.930 local terms energy: -83.525670 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -217.125362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.125362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.183799 (E_RNA) where: Base-Base interactions energy: -132.297 where: short stacking energy: -62.539 Base-Backbone interact. energy: -0.366 local terms energy: -84.520972 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -13.058 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: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -218.884221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.884221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.239603 (E_RNA) where: Base-Base interactions energy: -131.480 where: short stacking energy: -73.346 Base-Backbone interact. energy: -0.253 local terms energy: -87.506548 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.355 (S_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: 127 Temperature: 1.250000 Total energy: -187.783616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.783616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.813159 (E_RNA) where: Base-Base interactions energy: -115.717 where: short stacking energy: -70.405 Base-Backbone interact. energy: 2.220 local terms energy: -74.316760 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -184.026967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.026967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.074037 (E_RNA) where: Base-Base interactions energy: -97.485 where: short stacking energy: -56.503 Base-Backbone interact. energy: -0.482 local terms energy: -86.107894 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -15.235 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: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -164.453802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.453802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.480281 (E_RNA) where: Base-Base interactions energy: -87.099 where: short stacking energy: -49.934 Base-Backbone interact. energy: -0.169 local terms energy: -77.212912 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -7.230 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: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -291.911651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.911651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.941192 (E_RNA) where: Base-Base interactions energy: -188.213 where: short stacking energy: -99.463 Base-Backbone interact. energy: -0.423 local terms energy: -103.305324 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -267.474443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.474443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.487947 (E_RNA) where: Base-Base interactions energy: -164.774 where: short stacking energy: -80.297 Base-Backbone interact. energy: -0.222 local terms energy: -102.491373 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -274.494581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.494581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.495457 (E_RNA) where: Base-Base interactions energy: -179.939 where: short stacking energy: -83.689 Base-Backbone interact. energy: 0.790 local terms energy: -95.345754 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -22.664 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: 128 Temperature: 1.050000 Total energy: -228.362714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.362714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.387071 (E_RNA) where: Base-Base interactions energy: -135.500 where: short stacking energy: -63.424 Base-Backbone interact. energy: -0.719 local terms energy: -92.168272 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -14.569 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -229.143639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.143639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.461572 (E_RNA) where: Base-Base interactions energy: -149.527 where: short stacking energy: -66.018 Base-Backbone interact. energy: -0.318 local terms energy: -79.616284 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -11.444 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: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -206.521957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.521957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.520961 (E_RNA) where: Base-Base interactions energy: -129.515 where: short stacking energy: -64.412 Base-Backbone interact. energy: -0.261 local terms energy: -78.745426 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -11.542 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -222.754339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.754339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.122624 (E_RNA) where: Base-Base interactions energy: -129.893 where: short stacking energy: -74.763 Base-Backbone interact. energy: -0.171 local terms energy: -93.058150 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -22.870 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: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -201.444512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.444512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.530893 (E_RNA) where: Base-Base interactions energy: -117.083 where: short stacking energy: -60.007 Base-Backbone interact. energy: -0.083 local terms energy: -84.365232 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -14.869 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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -164.765436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.765436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.989802 (E_RNA) where: Base-Base interactions energy: -93.932 where: short stacking energy: -54.466 Base-Backbone interact. energy: -0.361 local terms energy: -70.696391 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -8.544 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: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -176.412637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.412637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.474942 (E_RNA) where: Base-Base interactions energy: -105.563 where: short stacking energy: -49.578 Base-Backbone interact. energy: -0.777 local terms energy: -70.134251 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -8.582 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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -283.646483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.646483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.711532 (E_RNA) where: Base-Base interactions energy: -179.618 where: short stacking energy: -88.901 Base-Backbone interact. energy: -1.805 local terms energy: -102.288635 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -290.315654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.315654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.315654 (E_RNA) where: Base-Base interactions energy: -182.993 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.393 local terms energy: -106.929856 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -273.350976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.350976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.514054 (E_RNA) where: Base-Base interactions energy: -171.474 where: short stacking energy: -99.713 Base-Backbone interact. energy: -0.059 local terms energy: -101.981769 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -25.151 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: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -246.370119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.370119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.302459 (E_RNA) where: Base-Base interactions energy: -154.310 where: short stacking energy: -76.952 Base-Backbone interact. energy: -0.463 local terms energy: -92.529507 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -217.416380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.416380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.416380 (E_RNA) where: Base-Base interactions energy: -130.290 where: short stacking energy: -59.416 Base-Backbone interact. energy: -0.464 local terms energy: -86.662652 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -7.607 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: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -219.296341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.296341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.435281 (E_RNA) where: Base-Base interactions energy: -132.732 where: short stacking energy: -74.879 Base-Backbone interact. energy: 0.101 local terms energy: -86.804358 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -19.330 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: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -184.906967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.906967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.823601 (E_RNA) where: Base-Base interactions energy: -106.583 where: short stacking energy: -47.731 Base-Backbone interact. energy: -0.596 local terms energy: -79.644644 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -178.682889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.682889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.881347 (E_RNA) where: Base-Base interactions energy: -98.306 where: short stacking energy: -52.151 Base-Backbone interact. energy: -0.372 local terms energy: -80.203211 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -14.231 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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -169.593580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.593580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.544046 (E_RNA) where: Base-Base interactions energy: -100.935 where: short stacking energy: -53.158 Base-Backbone interact. energy: 5.716 local terms energy: -76.324716 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -160.743107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.743107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.491702 (E_RNA) where: Base-Base interactions energy: -99.792 where: short stacking energy: -46.768 Base-Backbone interact. energy: -0.122 local terms energy: -62.578299 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -4.702 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: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -307.092260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.092260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.132308 (E_RNA) where: Base-Base interactions energy: -197.400 where: short stacking energy: -96.515 Base-Backbone interact. energy: -0.269 local terms energy: -109.463448 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -267.613461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.613461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.755832 (E_RNA) where: Base-Base interactions energy: -170.144 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.701 local terms energy: -96.911205 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -250.080484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.080484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.080484 (E_RNA) where: Base-Base interactions energy: -151.301 where: short stacking energy: -87.894 Base-Backbone interact. energy: -0.167 local terms energy: -98.612149 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -24.853 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -251.777440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.777440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.953070 (E_RNA) where: Base-Base interactions energy: -155.813 where: short stacking energy: -80.425 Base-Backbone interact. energy: 0.200 local terms energy: -96.340216 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -21.557 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: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -220.414602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.414602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.441554 (E_RNA) where: Base-Base interactions energy: -133.473 where: short stacking energy: -66.692 Base-Backbone interact. energy: -0.570 local terms energy: -86.398414 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -198.079409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.079409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.094651 (E_RNA) where: Base-Base interactions energy: -129.397 where: short stacking energy: -70.556 Base-Backbone interact. energy: -0.821 local terms energy: -67.876635 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -186.601135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.601135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.601135 (E_RNA) where: Base-Base interactions energy: -99.957 where: short stacking energy: -51.995 Base-Backbone interact. energy: -0.975 local terms energy: -85.669314 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -177.740533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.740533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.760123 (E_RNA) where: Base-Base interactions energy: -112.187 where: short stacking energy: -46.449 Base-Backbone interact. energy: 0.182 local terms energy: -65.755012 where: bonds (distance) C4'-P energy: -8.863 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -170.550198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.550198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.750478 (E_RNA) where: Base-Base interactions energy: -102.760 where: short stacking energy: -56.354 Base-Backbone interact. energy: -0.153 local terms energy: -68.837438 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -158.315867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.315867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.705592 (E_RNA) where: Base-Base interactions energy: -94.103 where: short stacking energy: -50.125 Base-Backbone interact. energy: 1.677 local terms energy: -66.279043 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -305.764026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.764026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.802001 (E_RNA) where: Base-Base interactions energy: -205.357 where: short stacking energy: -95.407 Base-Backbone interact. energy: -0.156 local terms energy: -100.288930 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -275.084588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.084588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.084588 (E_RNA) where: Base-Base interactions energy: -173.935 where: short stacking energy: -74.652 Base-Backbone interact. energy: -1.089 local terms energy: -100.059879 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -19.325 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -282.599536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.599536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.603970 (E_RNA) where: Base-Base interactions energy: -187.489 where: short stacking energy: -91.704 Base-Backbone interact. energy: -0.607 local terms energy: -94.507940 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -252.667819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.667819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.977132 (E_RNA) where: Base-Base interactions energy: -157.587 where: short stacking energy: -86.680 Base-Backbone interact. energy: -0.020 local terms energy: -95.369709 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -218.883502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.883502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.073398 (E_RNA) where: Base-Base interactions energy: -132.311 where: short stacking energy: -75.227 Base-Backbone interact. energy: -0.080 local terms energy: -86.682166 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -199.988573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.988573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.255403 (E_RNA) where: Base-Base interactions energy: -121.138 where: short stacking energy: -72.753 Base-Backbone interact. energy: -0.052 local terms energy: -81.065219 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -11.048 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: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -191.494400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.494400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.499083 (E_RNA) where: Base-Base interactions energy: -111.177 where: short stacking energy: -58.796 Base-Backbone interact. energy: -0.080 local terms energy: -80.241479 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -182.626611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.626611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.197935 (E_RNA) where: Base-Base interactions energy: -109.684 where: short stacking energy: -50.625 Base-Backbone interact. energy: -0.036 local terms energy: -75.477227 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -166.145262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.145262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.145262 (E_RNA) where: Base-Base interactions energy: -91.549 where: short stacking energy: -49.485 Base-Backbone interact. energy: -0.429 local terms energy: -74.167252 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -6.371 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: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -183.760512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.760512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.769652 (E_RNA) where: Base-Base interactions energy: -112.223 where: short stacking energy: -51.596 Base-Backbone interact. energy: 0.012 local terms energy: -71.559272 where: bonds (distance) C4'-P energy: -10.237 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -9.399 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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -288.554336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.554336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.554336 (E_RNA) where: Base-Base interactions energy: -192.133 where: short stacking energy: -95.769 Base-Backbone interact. energy: -0.627 local terms energy: -95.794292 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -296.444475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.444475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.684436 (E_RNA) where: Base-Base interactions energy: -191.480 where: short stacking energy: -93.505 Base-Backbone interact. energy: -0.258 local terms energy: -104.946986 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -271.288672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.288672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.334759 (E_RNA) where: Base-Base interactions energy: -171.702 where: short stacking energy: -88.497 Base-Backbone interact. energy: 0.246 local terms energy: -99.879499 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -231.127426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.127426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.127426 (E_RNA) where: Base-Base interactions energy: -136.862 where: short stacking energy: -77.874 Base-Backbone interact. energy: 0.060 local terms energy: -94.325941 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -17.715 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -234.224568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.224568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.228715 (E_RNA) where: Base-Base interactions energy: -144.347 where: short stacking energy: -74.956 Base-Backbone interact. energy: -0.826 local terms energy: -89.055712 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -17.633 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: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -201.902469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.902469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.061854 (E_RNA) where: Base-Base interactions energy: -123.680 where: short stacking energy: -69.931 Base-Backbone interact. energy: -0.656 local terms energy: -79.725551 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -188.119205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.119205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.232918 (E_RNA) where: Base-Base interactions energy: -118.649 where: short stacking energy: -55.673 Base-Backbone interact. energy: 0.604 local terms energy: -70.188382 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -8.906 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: 132 Temperature: 1.250000 Total energy: -193.889834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.889834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.053546 (E_RNA) where: Base-Base interactions energy: -123.468 where: short stacking energy: -68.134 Base-Backbone interact. energy: -0.105 local terms energy: -70.480637 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -14.422 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: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -174.656114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.656114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.777324 (E_RNA) where: Base-Base interactions energy: -91.789 where: short stacking energy: -44.706 Base-Backbone interact. energy: -0.176 local terms energy: -82.811966 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -11.293 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -162.777839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.777839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.493084 (E_RNA) where: Base-Base interactions energy: -92.645 where: short stacking energy: -34.618 Base-Backbone interact. energy: -0.521 local terms energy: -71.327481 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: 0.392 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -282.665517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.665517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.681652 (E_RNA) where: Base-Base interactions energy: -182.154 where: short stacking energy: -80.390 Base-Backbone interact. energy: -0.496 local terms energy: -100.031778 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -263.733613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.733613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.740664 (E_RNA) where: Base-Base interactions energy: -163.660 where: short stacking energy: -84.563 Base-Backbone interact. energy: 0.487 local terms energy: -100.567462 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -260.398986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.398986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.416657 (E_RNA) where: Base-Base interactions energy: -163.306 where: short stacking energy: -94.295 Base-Backbone interact. energy: -0.561 local terms energy: -96.549417 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -229.345525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.345525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.539028 (E_RNA) where: Base-Base interactions energy: -141.363 where: short stacking energy: -79.719 Base-Backbone interact. energy: -0.171 local terms energy: -88.005910 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -21.878 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: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -215.330175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.330175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.330175 (E_RNA) where: Base-Base interactions energy: -126.795 where: short stacking energy: -68.792 Base-Backbone interact. energy: -0.396 local terms energy: -88.138696 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -12.387 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: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -224.484114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.484114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.484114 (E_RNA) where: Base-Base interactions energy: -137.584 where: short stacking energy: -77.415 Base-Backbone interact. energy: -0.164 local terms energy: -86.736877 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -216.307908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.307908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.577404 (E_RNA) where: Base-Base interactions energy: -135.821 where: short stacking energy: -60.743 Base-Backbone interact. energy: -0.538 local terms energy: -80.217985 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -10.000 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: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -182.326081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.326081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.502255 (E_RNA) where: Base-Base interactions energy: -106.196 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.303 local terms energy: -76.002882 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -7.167 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: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -196.291160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.291160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.125656 (E_RNA) where: Base-Base interactions energy: -126.414 where: short stacking energy: -53.857 Base-Backbone interact. energy: -0.236 local terms energy: -71.475625 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -156.034574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.034574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.483800 (E_RNA) where: Base-Base interactions energy: -100.884 where: short stacking energy: -52.010 Base-Backbone interact. energy: -0.584 local terms energy: -57.015308 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -9.665 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -0.903 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -299.296985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.296985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.349698 (E_RNA) where: Base-Base interactions energy: -204.386 where: short stacking energy: -83.168 Base-Backbone interact. energy: -0.235 local terms energy: -94.727856 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -265.198553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.198553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.236566 (E_RNA) where: Base-Base interactions energy: -169.816 where: short stacking energy: -79.661 Base-Backbone interact. energy: 0.428 local terms energy: -95.849332 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -248.120053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.120053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.120053 (E_RNA) where: Base-Base interactions energy: -156.249 where: short stacking energy: -89.648 Base-Backbone interact. energy: -0.185 local terms energy: -91.685359 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -245.925502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.925502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.995119 (E_RNA) where: Base-Base interactions energy: -147.655 where: short stacking energy: -83.676 Base-Backbone interact. energy: -0.119 local terms energy: -98.221225 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -20.139 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -226.826349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.826349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.826349 (E_RNA) where: Base-Base interactions energy: -140.086 where: short stacking energy: -75.957 Base-Backbone interact. energy: -0.006 local terms energy: -86.733981 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -23.302 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: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -218.657294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.657294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.526324 (E_RNA) where: Base-Base interactions energy: -127.235 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.023 local terms energy: -93.267547 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -16.583 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -186.406479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.406479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.406479 (E_RNA) where: Base-Base interactions energy: -116.838 where: short stacking energy: -57.926 Base-Backbone interact. energy: -0.432 local terms energy: -69.136465 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -205.235931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.235931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.343888 (E_RNA) where: Base-Base interactions energy: -121.642 where: short stacking energy: -53.606 Base-Backbone interact. energy: 0.374 local terms energy: -84.075733 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -11.230 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: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -192.730880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.730880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.565377 (E_RNA) where: Base-Base interactions energy: -125.166 where: short stacking energy: -52.190 Base-Backbone interact. energy: -0.221 local terms energy: -69.177983 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -177.539226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.539226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.732665 (E_RNA) where: Base-Base interactions energy: -105.262 where: short stacking energy: -51.190 Base-Backbone interact. energy: -0.425 local terms energy: -73.045293 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -303.630875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.630875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.678261 (E_RNA) where: Base-Base interactions energy: -204.906 where: short stacking energy: -90.716 Base-Backbone interact. energy: -1.239 local terms energy: -97.533303 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -266.600989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.600989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.600989 (E_RNA) where: Base-Base interactions energy: -171.147 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.176 local terms energy: -95.278191 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -21.700 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: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -277.549250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.549250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.575771 (E_RNA) where: Base-Base interactions energy: -176.773 where: short stacking energy: -101.011 Base-Backbone interact. energy: -0.128 local terms energy: -100.675491 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -27.234 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: 135 Temperature: 1.050000 Total energy: -245.175332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.175332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.201268 (E_RNA) where: Base-Base interactions energy: -151.241 where: short stacking energy: -83.647 Base-Backbone interact. energy: -0.134 local terms energy: -93.826139 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -246.307076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.307076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.312829 (E_RNA) where: Base-Base interactions energy: -148.215 where: short stacking energy: -83.669 Base-Backbone interact. energy: -0.164 local terms energy: -97.934222 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -215.233561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.233561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.873722 (E_RNA) where: Base-Base interactions energy: -120.682 where: short stacking energy: -61.876 Base-Backbone interact. energy: -0.916 local terms energy: -96.276362 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 2.640 (S_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: 135 Temperature: 1.200000 Total energy: -172.867563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.867563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.393429 (E_RNA) where: Base-Base interactions energy: -110.028 where: short stacking energy: -49.129 Base-Backbone interact. energy: -0.070 local terms energy: -63.294980 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -174.348684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.348684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.350885 (E_RNA) where: Base-Base interactions energy: -107.008 where: short stacking energy: -69.729 Base-Backbone interact. energy: -0.164 local terms energy: -67.178678 where: bonds (distance) C4'-P energy: -8.071 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -171.832469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.832469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.832469 (E_RNA) where: Base-Base interactions energy: -116.157 where: short stacking energy: -55.259 Base-Backbone interact. energy: -0.886 local terms energy: -54.789147 where: bonds (distance) C4'-P energy: -3.604 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -185.644205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.644205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.657507 (E_RNA) where: Base-Base interactions energy: -99.692 where: short stacking energy: -46.771 Base-Backbone interact. energy: -0.110 local terms energy: -85.855369 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -14.156 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: 136 Temperature: 0.900000 Total energy: -299.079079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.079079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.080305 (E_RNA) where: Base-Base interactions energy: -196.208 where: short stacking energy: -92.232 Base-Backbone interact. energy: -0.746 local terms energy: -102.126303 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -267.099173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.099173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.109513 (E_RNA) where: Base-Base interactions energy: -176.088 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.144 local terms energy: -90.877418 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -265.617884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.617884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.638867 (E_RNA) where: Base-Base interactions energy: -175.903 where: short stacking energy: -81.568 Base-Backbone interact. energy: -0.100 local terms energy: -89.636544 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -255.853953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.853953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.877166 (E_RNA) where: Base-Base interactions energy: -166.631 where: short stacking energy: -79.505 Base-Backbone interact. energy: -0.814 local terms energy: -88.432048 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -18.589 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: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -215.392357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.392357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.911472 (E_RNA) where: Base-Base interactions energy: -121.630 where: short stacking energy: -66.018 Base-Backbone interact. energy: 0.405 local terms energy: -96.686951 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -221.468922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.468922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.468922 (E_RNA) where: Base-Base interactions energy: -137.056 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.101 local terms energy: -84.312015 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -21.654 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: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -178.218404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.218404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.407384 (E_RNA) where: Base-Base interactions energy: -104.274 where: short stacking energy: -58.111 Base-Backbone interact. energy: 0.812 local terms energy: -74.946040 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -188.370942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.370942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.880330 (E_RNA) where: Base-Base interactions energy: -111.107 where: short stacking energy: -53.604 Base-Backbone interact. energy: -0.251 local terms energy: -79.522405 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -168.247507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.247507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.247507 (E_RNA) where: Base-Base interactions energy: -106.228 where: short stacking energy: -66.351 Base-Backbone interact. energy: -0.282 local terms energy: -61.737183 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -167.201292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.201292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.805374 (E_RNA) where: Base-Base interactions energy: -94.681 where: short stacking energy: -40.390 Base-Backbone interact. energy: 2.834 local terms energy: -76.958407 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -5.446 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -301.400727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.400727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.526799 (E_RNA) where: Base-Base interactions energy: -200.589 where: short stacking energy: -95.389 Base-Backbone interact. energy: -1.346 local terms energy: -99.591613 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -261.970756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.970756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.982256 (E_RNA) where: Base-Base interactions energy: -170.899 where: short stacking energy: -79.169 Base-Backbone interact. energy: -0.797 local terms energy: -90.286252 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -251.983032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.983032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.991235 (E_RNA) where: Base-Base interactions energy: -163.494 where: short stacking energy: -74.335 Base-Backbone interact. energy: -0.138 local terms energy: -88.359121 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -16.469 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -261.272270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.272270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.645694 (E_RNA) where: Base-Base interactions energy: -174.819 where: short stacking energy: -81.616 Base-Backbone interact. energy: -0.514 local terms energy: -86.313144 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -19.264 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: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -224.353681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.353681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.588508 (E_RNA) where: Base-Base interactions energy: -132.176 where: short stacking energy: -82.831 Base-Backbone interact. energy: -0.094 local terms energy: -94.317784 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -17.377 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: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -191.556046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.556046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.913892 (E_RNA) where: Base-Base interactions energy: -114.205 where: short stacking energy: -59.352 Base-Backbone interact. energy: -0.254 local terms energy: -79.455023 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -194.628628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.628628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.994220 (E_RNA) where: Base-Base interactions energy: -126.830 where: short stacking energy: -68.790 Base-Backbone interact. energy: 4.512 local terms energy: -74.676285 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -170.615462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.615462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.612052 (E_RNA) where: Base-Base interactions energy: -111.040 where: short stacking energy: -52.937 Base-Backbone interact. energy: -0.999 local terms energy: -60.573174 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -9.434 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -7.857 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -184.121485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.121485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.121485 (E_RNA) where: Base-Base interactions energy: -108.805 where: short stacking energy: -54.596 Base-Backbone interact. energy: 0.735 local terms energy: -76.051154 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -7.523 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: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -162.367353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.367353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.674078 (E_RNA) where: Base-Base interactions energy: -96.481 where: short stacking energy: -40.759 Base-Backbone interact. energy: 0.179 local terms energy: -67.372513 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -4.319 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -296.885981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.885981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.943280 (E_RNA) where: Base-Base interactions energy: -199.280 where: short stacking energy: -90.020 Base-Backbone interact. energy: -0.336 local terms energy: -97.327767 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -279.311400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.311400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.311400 (E_RNA) where: Base-Base interactions energy: -178.113 where: short stacking energy: -91.006 Base-Backbone interact. energy: -0.327 local terms energy: -100.872271 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -256.726734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.726734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.729392 (E_RNA) where: Base-Base interactions energy: -160.432 where: short stacking energy: -79.441 Base-Backbone interact. energy: -0.231 local terms energy: -96.066936 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -239.968484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.968484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.968484 (E_RNA) where: Base-Base interactions energy: -152.723 where: short stacking energy: -78.033 Base-Backbone interact. energy: -0.757 local terms energy: -86.488580 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -17.187 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: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -204.346451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.346451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.087505 (E_RNA) where: Base-Base interactions energy: -122.936 where: short stacking energy: -65.693 Base-Backbone interact. energy: -0.129 local terms energy: -83.022338 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -14.747 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -179.472640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.472640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.899355 (E_RNA) where: Base-Base interactions energy: -108.176 where: short stacking energy: -51.289 Base-Backbone interact. energy: -0.531 local terms energy: -72.191857 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -3.555 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: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -180.744309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.744309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.504798 (E_RNA) where: Base-Base interactions energy: -104.629 where: short stacking energy: -58.890 Base-Backbone interact. energy: -0.353 local terms energy: -77.522215 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 1.760 (S_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: 138 Temperature: 1.250000 Total energy: -192.423660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.423660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.423660 (E_RNA) where: Base-Base interactions energy: -113.860 where: short stacking energy: -54.926 Base-Backbone interact. energy: -0.248 local terms energy: -78.315433 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -187.590417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.590417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.108219 (E_RNA) where: Base-Base interactions energy: -111.686 where: short stacking energy: -53.929 Base-Backbone interact. energy: -1.070 local terms energy: -76.352433 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -11.043 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: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -163.624431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.624431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.637575 (E_RNA) where: Base-Base interactions energy: -104.680 where: short stacking energy: -56.450 Base-Backbone interact. energy: -0.561 local terms energy: -58.396941 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -4.416 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: 139 Temperature: 0.900000 Total energy: -303.114878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.114878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.124889 (E_RNA) where: Base-Base interactions energy: -193.582 where: short stacking energy: -100.039 Base-Backbone interact. energy: -0.948 local terms energy: -108.594676 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -23.581 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -284.430826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.430826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.464109 (E_RNA) where: Base-Base interactions energy: -183.473 where: short stacking energy: -104.246 Base-Backbone interact. energy: -0.437 local terms energy: -100.553989 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -274.823936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.823936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.847823 (E_RNA) where: Base-Base interactions energy: -175.174 where: short stacking energy: -88.806 Base-Backbone interact. energy: -0.082 local terms energy: -99.591656 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -26.186 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: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -224.994127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.994127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.971034 (E_RNA) where: Base-Base interactions energy: -152.959 where: short stacking energy: -72.252 Base-Backbone interact. energy: -0.725 local terms energy: -73.287016 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -9.906 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -241.231514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.231514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.235346 (E_RNA) where: Base-Base interactions energy: -149.426 where: short stacking energy: -81.082 Base-Backbone interact. energy: -0.089 local terms energy: -91.720660 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -201.738319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.738319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.085248 (E_RNA) where: Base-Base interactions energy: -113.639 where: short stacking energy: -69.621 Base-Backbone interact. energy: -0.013 local terms energy: -89.433895 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -22.276 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: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -184.960177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.960177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.233259 (E_RNA) where: Base-Base interactions energy: -110.301 where: short stacking energy: -55.684 Base-Backbone interact. energy: -0.622 local terms energy: -76.310451 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -4.399 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: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -183.581288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.581288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.603535 (E_RNA) where: Base-Base interactions energy: -111.557 where: short stacking energy: -55.692 Base-Backbone interact. energy: -0.468 local terms energy: -71.579076 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -10.874 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: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -169.784319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.784319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.545714 (E_RNA) where: Base-Base interactions energy: -103.528 where: short stacking energy: -42.917 Base-Backbone interact. energy: -0.245 local terms energy: -67.773092 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -1.609 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: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -154.478961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.478961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.651585 (E_RNA) where: Base-Base interactions energy: -86.911 where: short stacking energy: -40.405 Base-Backbone interact. energy: -0.256 local terms energy: -67.485068 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -296.443366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.443366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.476357 (E_RNA) where: Base-Base interactions energy: -191.083 where: short stacking energy: -97.750 Base-Backbone interact. energy: -0.321 local terms energy: -105.073074 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -23.935 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: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -283.366301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.366301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.366301 (E_RNA) where: Base-Base interactions energy: -180.525 where: short stacking energy: -96.873 Base-Backbone interact. energy: -0.430 local terms energy: -102.411070 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -262.056401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.056401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.140284 (E_RNA) where: Base-Base interactions energy: -165.256 where: short stacking energy: -90.659 Base-Backbone interact. energy: -0.327 local terms energy: -96.557370 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -24.189 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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -238.918374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.918374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.955802 (E_RNA) where: Base-Base interactions energy: -150.219 where: short stacking energy: -80.140 Base-Backbone interact. energy: -0.717 local terms energy: -88.020572 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -19.043 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: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -204.701627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.701627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.310881 (E_RNA) where: Base-Base interactions energy: -120.664 where: short stacking energy: -63.675 Base-Backbone interact. energy: -0.460 local terms energy: -86.186405 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -202.710254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.710254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.786920 (E_RNA) where: Base-Base interactions energy: -126.835 where: short stacking energy: -63.714 Base-Backbone interact. energy: 0.950 local terms energy: -76.901607 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -12.597 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: 140 Temperature: 1.200000 Total energy: -188.482655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.482655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.482655 (E_RNA) where: Base-Base interactions energy: -110.033 where: short stacking energy: -63.691 Base-Backbone interact. energy: -0.656 local terms energy: -77.794305 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -180.336546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.336546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.430798 (E_RNA) where: Base-Base interactions energy: -103.243 where: short stacking energy: -59.181 Base-Backbone interact. energy: 0.179 local terms energy: -79.366976 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -10.338 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: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -177.915012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.915012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.922218 (E_RNA) where: Base-Base interactions energy: -106.200 where: short stacking energy: -61.711 Base-Backbone interact. energy: -0.136 local terms energy: -71.586237 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -167.879115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.879115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.975285 (E_RNA) where: Base-Base interactions energy: -99.355 where: short stacking energy: -54.246 Base-Backbone interact. energy: -0.073 local terms energy: -70.547025 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -301.350374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.350374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.373598 (E_RNA) where: Base-Base interactions energy: -193.721 where: short stacking energy: -97.563 Base-Backbone interact. energy: -0.446 local terms energy: -107.206977 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -283.846529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.846529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.901290 (E_RNA) where: Base-Base interactions energy: -186.558 where: short stacking energy: -95.133 Base-Backbone interact. energy: -0.380 local terms energy: -96.963536 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -244.272587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.272587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.287196 (E_RNA) where: Base-Base interactions energy: -150.713 where: short stacking energy: -87.103 Base-Backbone interact. energy: -0.579 local terms energy: -92.995535 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -18.723 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: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -225.078367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.078367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.078367 (E_RNA) where: Base-Base interactions energy: -138.517 where: short stacking energy: -83.417 Base-Backbone interact. energy: -0.136 local terms energy: -86.425271 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -26.271 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -203.563041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.563041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.957897 (E_RNA) where: Base-Base interactions energy: -128.968 where: short stacking energy: -66.481 Base-Backbone interact. energy: -0.208 local terms energy: -76.782360 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -188.229112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.229112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.243779 (E_RNA) where: Base-Base interactions energy: -104.005 where: short stacking energy: -67.515 Base-Backbone interact. energy: -0.563 local terms energy: -83.675107 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -191.096253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.096253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.376504 (E_RNA) where: Base-Base interactions energy: -108.045 where: short stacking energy: -67.100 Base-Backbone interact. energy: 0.845 local terms energy: -84.176193 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -163.883558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.883558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.944439 (E_RNA) where: Base-Base interactions energy: -95.838 where: short stacking energy: -55.201 Base-Backbone interact. energy: -0.155 local terms energy: -67.951289 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -7.046 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: 141 Temperature: 1.300000 Total energy: -172.992513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.992513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.443236 (E_RNA) where: Base-Base interactions energy: -89.489 where: short stacking energy: -48.899 Base-Backbone interact. energy: -0.032 local terms energy: -83.922223 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -7.486 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: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -165.800589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.800589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.546582 (E_RNA) where: Base-Base interactions energy: -98.839 where: short stacking energy: -48.616 Base-Backbone interact. energy: -0.560 local terms energy: -69.147565 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -10.963 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -300.388654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.388654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.528565 (E_RNA) where: Base-Base interactions energy: -196.856 where: short stacking energy: -93.676 Base-Backbone interact. energy: -0.293 local terms energy: -103.379564 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -24.949 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: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -280.436952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.436952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.443346 (E_RNA) where: Base-Base interactions energy: -175.279 where: short stacking energy: -93.293 Base-Backbone interact. energy: -0.023 local terms energy: -105.141691 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -243.486207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.486207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.566304 (E_RNA) where: Base-Base interactions energy: -151.745 where: short stacking energy: -83.808 Base-Backbone interact. energy: -0.141 local terms energy: -91.680109 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -227.201963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.201963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.547450 (E_RNA) where: Base-Base interactions energy: -142.778 where: short stacking energy: -75.215 Base-Backbone interact. energy: -0.198 local terms energy: -86.571693 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -206.252077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.252077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.634279 (E_RNA) where: Base-Base interactions energy: -119.175 where: short stacking energy: -64.248 Base-Backbone interact. energy: 0.297 local terms energy: -89.755602 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -12.129 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -212.446189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.446189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.152136 (E_RNA) where: Base-Base interactions energy: -120.267 where: short stacking energy: -73.938 Base-Backbone interact. energy: -0.239 local terms energy: -94.645629 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 2.706 (S_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: 142 Temperature: 1.200000 Total energy: -191.550309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.550309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.603471 (E_RNA) where: Base-Base interactions energy: -109.614 where: short stacking energy: -59.768 Base-Backbone interact. energy: -0.251 local terms energy: -81.738109 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -177.778688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.778688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.635819 (E_RNA) where: Base-Base interactions energy: -113.382 where: short stacking energy: -46.536 Base-Backbone interact. energy: -0.586 local terms energy: -64.667555 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -0.687 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: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -168.553221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.553221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.591451 (E_RNA) where: Base-Base interactions energy: -100.697 where: short stacking energy: -59.984 Base-Backbone interact. energy: -0.207 local terms energy: -67.687344 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -176.189754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.189754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.514292 (E_RNA) where: Base-Base interactions energy: -106.445 where: short stacking energy: -63.969 Base-Backbone interact. energy: 0.190 local terms energy: -70.259139 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -16.460 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: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -304.547438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.547438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.774818 (E_RNA) where: Base-Base interactions energy: -201.180 where: short stacking energy: -96.702 Base-Backbone interact. energy: -0.179 local terms energy: -103.415818 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -25.543 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -271.915068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.915068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.983728 (E_RNA) where: Base-Base interactions energy: -176.567 where: short stacking energy: -91.507 Base-Backbone interact. energy: -0.551 local terms energy: -94.865714 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -23.729 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: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -268.660775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.660775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.660775 (E_RNA) where: Base-Base interactions energy: -167.514 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.025 local terms energy: -101.121415 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -207.037255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.037255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.024085 (E_RNA) where: Base-Base interactions energy: -120.345 where: short stacking energy: -67.225 Base-Backbone interact. energy: 0.140 local terms energy: -89.818214 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 2.987 (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: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -226.660871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.660871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.982653 (E_RNA) where: Base-Base interactions energy: -139.373 where: short stacking energy: -73.606 Base-Backbone interact. energy: 0.709 local terms energy: -90.318053 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -200.085217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.085217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.510380 (E_RNA) where: Base-Base interactions energy: -114.608 where: short stacking energy: -54.612 Base-Backbone interact. energy: -0.179 local terms energy: -87.723962 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -208.122712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.122712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.122712 (E_RNA) where: Base-Base interactions energy: -120.259 where: short stacking energy: -71.172 Base-Backbone interact. energy: 1.196 local terms energy: -89.059550 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -195.407781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.407781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.476922 (E_RNA) where: Base-Base interactions energy: -126.426 where: short stacking energy: -65.226 Base-Backbone interact. energy: -1.020 local terms energy: -71.031061 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -169.526357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.526357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.742942 (E_RNA) where: Base-Base interactions energy: -116.537 where: short stacking energy: -58.281 Base-Backbone interact. energy: -0.782 local terms energy: -54.424396 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -7.453 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 2.217 (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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -163.843487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.843487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.967543 (E_RNA) where: Base-Base interactions energy: -88.641 where: short stacking energy: -47.567 Base-Backbone interact. energy: -0.305 local terms energy: -75.022172 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -10.544 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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -289.872851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.872851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.055894 (E_RNA) where: Base-Base interactions energy: -189.515 where: short stacking energy: -96.785 Base-Backbone interact. energy: -0.619 local terms energy: -99.921704 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -291.110266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.110266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.110266 (E_RNA) where: Base-Base interactions energy: -187.477 where: short stacking energy: -96.087 Base-Backbone interact. energy: -1.237 local terms energy: -102.396057 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -24.007 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: 144 Temperature: 1.000000 Total energy: -201.928811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.928811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.247811 (E_RNA) where: Base-Base interactions energy: -126.800 where: short stacking energy: -74.501 Base-Backbone interact. energy: -0.683 local terms energy: -76.764340 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -253.688155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.688155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.768369 (E_RNA) where: Base-Base interactions energy: -157.018 where: short stacking energy: -92.651 Base-Backbone interact. energy: -0.142 local terms energy: -96.608892 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -25.429 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -210.677882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.677882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.822358 (E_RNA) where: Base-Base interactions energy: -131.043 where: short stacking energy: -71.976 Base-Backbone interact. energy: -0.217 local terms energy: -81.561926 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 2.144 (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: 144 Temperature: 1.150000 Total energy: -197.348787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.348787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.708257 (E_RNA) where: Base-Base interactions energy: -122.342 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.163 local terms energy: -76.203572 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -191.758389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.758389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.794461 (E_RNA) where: Base-Base interactions energy: -108.955 where: short stacking energy: -56.388 Base-Backbone interact. energy: -0.111 local terms energy: -83.729210 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -195.448636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.448636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.539829 (E_RNA) where: Base-Base interactions energy: -117.661 where: short stacking energy: -66.596 Base-Backbone interact. energy: -0.794 local terms energy: -77.084611 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -11.378 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: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -173.210808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.210808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.263415 (E_RNA) where: Base-Base interactions energy: -111.566 where: short stacking energy: -53.924 Base-Backbone interact. energy: -0.109 local terms energy: -63.587701 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -157.202621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.202621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.328531 (E_RNA) where: Base-Base interactions energy: -83.050 where: short stacking energy: -47.949 Base-Backbone interact. energy: -0.349 local terms energy: -73.930369 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -1.007 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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -284.650480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.650480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.650480 (E_RNA) where: Base-Base interactions energy: -182.281 where: short stacking energy: -97.650 Base-Backbone interact. energy: -0.127 local terms energy: -102.242327 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -275.376729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.376729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.376729 (E_RNA) where: Base-Base interactions energy: -184.398 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.035 local terms energy: -90.943330 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -22.353 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: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -224.882618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.882618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.460889 (E_RNA) where: Base-Base interactions energy: -130.701 where: short stacking energy: -86.559 Base-Backbone interact. energy: -0.045 local terms energy: -95.714984 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -22.904 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: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -266.534668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.534668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.534668 (E_RNA) where: Base-Base interactions energy: -169.608 where: short stacking energy: -97.954 Base-Backbone interact. energy: -0.081 local terms energy: -96.845162 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -23.963 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -214.072359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.072359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.146269 (E_RNA) where: Base-Base interactions energy: -131.429 where: short stacking energy: -75.448 Base-Backbone interact. energy: 0.025 local terms energy: -84.742069 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -18.653 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: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -221.964888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.964888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.330709 (E_RNA) where: Base-Base interactions energy: -133.444 where: short stacking energy: -77.473 Base-Backbone interact. energy: -0.149 local terms energy: -89.737579 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -192.046223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.046223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.883005 (E_RNA) where: Base-Base interactions energy: -118.268 where: short stacking energy: -60.598 Base-Backbone interact. energy: -0.322 local terms energy: -75.293842 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -9.863 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: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -180.181339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.181339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.021148 (E_RNA) where: Base-Base interactions energy: -109.146 where: short stacking energy: -53.085 Base-Backbone interact. energy: -0.098 local terms energy: -72.777064 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -175.917550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.917550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.187490 (E_RNA) where: Base-Base interactions energy: -103.523 where: short stacking energy: -52.395 Base-Backbone interact. energy: -0.213 local terms energy: -73.451252 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -168.379558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.379558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.435473 (E_RNA) where: Base-Base interactions energy: -104.292 where: short stacking energy: -63.273 Base-Backbone interact. energy: -0.391 local terms energy: -65.751950 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 2.056 (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: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -292.665518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.665518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.694263 (E_RNA) where: Base-Base interactions energy: -180.919 where: short stacking energy: -95.409 Base-Backbone interact. energy: -0.118 local terms energy: -111.657176 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -289.186033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.186033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.198797 (E_RNA) where: Base-Base interactions energy: -189.110 where: short stacking energy: -87.524 Base-Backbone interact. energy: 0.446 local terms energy: -100.535187 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -254.926173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.926173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.956347 (E_RNA) where: Base-Base interactions energy: -153.998 where: short stacking energy: -96.139 Base-Backbone interact. energy: -0.060 local terms energy: -100.898820 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -26.103 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -231.431396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.431396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.225143 (E_RNA) where: Base-Base interactions energy: -136.352 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.039 local terms energy: -96.834108 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -200.778753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.778753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.042421 (E_RNA) where: Base-Base interactions energy: -121.833 where: short stacking energy: -62.456 Base-Backbone interact. energy: -0.543 local terms energy: -80.666136 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -220.866776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.866776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.543291 (E_RNA) where: Base-Base interactions energy: -137.662 where: short stacking energy: -72.271 Base-Backbone interact. energy: -0.559 local terms energy: -84.322623 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -16.030 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: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -201.430111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.430111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.458699 (E_RNA) where: Base-Base interactions energy: -117.599 where: short stacking energy: -69.468 Base-Backbone interact. energy: -0.170 local terms energy: -83.688793 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -11.876 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: 146 Temperature: 1.250000 Total energy: -181.427440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.427440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.238396 (E_RNA) where: Base-Base interactions energy: -112.993 where: short stacking energy: -53.513 Base-Backbone interact. energy: -0.175 local terms energy: -70.070229 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -160.207249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.207249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.800524 (E_RNA) where: Base-Base interactions energy: -94.059 where: short stacking energy: -49.908 Base-Backbone interact. energy: -0.205 local terms energy: -67.536450 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -6.046 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: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -158.914456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.914456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.914456 (E_RNA) where: Base-Base interactions energy: -92.618 where: short stacking energy: -48.903 Base-Backbone interact. energy: -0.309 local terms energy: -65.987491 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -278.656086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.656086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.674605 (E_RNA) where: Base-Base interactions energy: -175.941 where: short stacking energy: -83.302 Base-Backbone interact. energy: 0.070 local terms energy: -102.803717 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -290.490297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.490297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.501470 (E_RNA) where: Base-Base interactions energy: -195.109 where: short stacking energy: -101.361 Base-Backbone interact. energy: 0.464 local terms energy: -95.856296 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -256.660364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.660364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.660364 (E_RNA) where: Base-Base interactions energy: -154.410 where: short stacking energy: -92.902 Base-Backbone interact. energy: 0.854 local terms energy: -103.104407 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -217.842992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.842992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.742765 (E_RNA) where: Base-Base interactions energy: -136.380 where: short stacking energy: -74.160 Base-Backbone interact. energy: -0.287 local terms energy: -83.075490 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -233.281315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.281315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.508101 (E_RNA) where: Base-Base interactions energy: -141.843 where: short stacking energy: -78.890 Base-Backbone interact. energy: -0.349 local terms energy: -91.316214 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -19.411 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -231.039158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.039158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.054873 (E_RNA) where: Base-Base interactions energy: -154.071 where: short stacking energy: -80.139 Base-Backbone interact. energy: 1.233 local terms energy: -80.217075 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -204.280394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.280394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.413138 (E_RNA) where: Base-Base interactions energy: -119.166 where: short stacking energy: -66.131 Base-Backbone interact. energy: -0.297 local terms energy: -86.950185 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -175.553158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.553158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.265319 (E_RNA) where: Base-Base interactions energy: -100.279 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.107 local terms energy: -76.879124 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -9.716 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -199.833152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.833152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.360881 (E_RNA) where: Base-Base interactions energy: -132.499 where: short stacking energy: -50.770 Base-Backbone interact. energy: 0.385 local terms energy: -70.246649 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -164.842703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.842703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.971831 (E_RNA) where: Base-Base interactions energy: -102.246 where: short stacking energy: -49.572 Base-Backbone interact. energy: -0.138 local terms energy: -62.587260 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -1.162 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -293.877937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.877937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.961481 (E_RNA) where: Base-Base interactions energy: -192.432 where: short stacking energy: -101.115 Base-Backbone interact. energy: -0.115 local terms energy: -101.414475 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -284.617837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.617837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.617837 (E_RNA) where: Base-Base interactions energy: -177.768 where: short stacking energy: -94.804 Base-Backbone interact. energy: -0.156 local terms energy: -106.693849 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -224.332352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.332352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.013001 (E_RNA) where: Base-Base interactions energy: -136.174 where: short stacking energy: -82.982 Base-Backbone interact. energy: -0.085 local terms energy: -89.753749 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -222.600517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.600517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.628048 (E_RNA) where: Base-Base interactions energy: -123.157 where: short stacking energy: -59.674 Base-Backbone interact. energy: -0.130 local terms energy: -99.341466 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -216.344105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.344105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.147191 (E_RNA) where: Base-Base interactions energy: -133.766 where: short stacking energy: -63.097 Base-Backbone interact. energy: -0.386 local terms energy: -83.995440 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -220.926844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.926844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.928195 (E_RNA) where: Base-Base interactions energy: -135.256 where: short stacking energy: -73.217 Base-Backbone interact. energy: -0.235 local terms energy: -85.437417 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -196.549697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.549697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.119069 (E_RNA) where: Base-Base interactions energy: -116.442 where: short stacking energy: -58.871 Base-Backbone interact. energy: -0.492 local terms energy: -81.185143 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -177.185522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.185522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.390477 (E_RNA) where: Base-Base interactions energy: -113.768 where: short stacking energy: -70.002 Base-Backbone interact. energy: 2.635 local terms energy: -67.257029 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -1.963 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -224.202941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.202941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.202941 (E_RNA) where: Base-Base interactions energy: -139.480 where: short stacking energy: -82.887 Base-Backbone interact. energy: 0.629 local terms energy: -85.352423 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -163.368474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.368474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.368474 (E_RNA) where: Base-Base interactions energy: -90.727 where: short stacking energy: -49.302 Base-Backbone interact. energy: -0.779 local terms energy: -71.862358 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -289.499986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.499986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.499986 (E_RNA) where: Base-Base interactions energy: -182.730 where: short stacking energy: -91.341 Base-Backbone interact. energy: -0.292 local terms energy: -106.478201 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -29.072 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: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -287.615504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.615504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.615504 (E_RNA) where: Base-Base interactions energy: -184.387 where: short stacking energy: -94.385 Base-Backbone interact. energy: -0.592 local terms energy: -102.636468 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -229.705047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.705047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.186094 (E_RNA) where: Base-Base interactions energy: -136.189 where: short stacking energy: -68.839 Base-Backbone interact. energy: -0.751 local terms energy: -95.246256 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -246.304208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.304208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.304208 (E_RNA) where: Base-Base interactions energy: -153.023 where: short stacking energy: -91.108 Base-Backbone interact. energy: -0.037 local terms energy: -93.244216 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -20.225 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: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -234.217216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.217216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.268353 (E_RNA) where: Base-Base interactions energy: -137.532 where: short stacking energy: -71.629 Base-Backbone interact. energy: -0.189 local terms energy: -96.547982 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -20.335 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: 149 Temperature: 1.150000 Total energy: -214.863675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.863675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.902438 (E_RNA) where: Base-Base interactions energy: -136.727 where: short stacking energy: -76.335 Base-Backbone interact. energy: 0.127 local terms energy: -78.302953 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -15.658 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: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -192.061617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.061617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.372009 (E_RNA) where: Base-Base interactions energy: -122.684 where: short stacking energy: -53.781 Base-Backbone interact. energy: -0.273 local terms energy: -71.414927 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -4.145 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -179.499211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.499211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.548858 (E_RNA) where: Base-Base interactions energy: -103.873 where: short stacking energy: -52.705 Base-Backbone interact. energy: -0.259 local terms energy: -75.416393 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -178.623657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.623657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.505524 (E_RNA) where: Base-Base interactions energy: -111.168 where: short stacking energy: -52.604 Base-Backbone interact. energy: -0.427 local terms energy: -69.910060 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -177.283802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.283802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.482793 (E_RNA) where: Base-Base interactions energy: -101.551 where: short stacking energy: -63.941 Base-Backbone interact. energy: -0.561 local terms energy: -75.370989 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -7.499 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -288.172431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.172431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.292573 (E_RNA) where: Base-Base interactions energy: -182.724 where: short stacking energy: -88.746 Base-Backbone interact. energy: -0.247 local terms energy: -105.321444 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -282.592349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.592349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.605053 (E_RNA) where: Base-Base interactions energy: -180.219 where: short stacking energy: -86.138 Base-Backbone interact. energy: -0.799 local terms energy: -101.587368 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -256.122787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.122787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.122787 (E_RNA) where: Base-Base interactions energy: -163.365 where: short stacking energy: -90.589 Base-Backbone interact. energy: -0.083 local terms energy: -92.674789 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -23.088 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: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -218.524370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.524370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.524370 (E_RNA) where: Base-Base interactions energy: -129.159 where: short stacking energy: -81.813 Base-Backbone interact. energy: -0.090 local terms energy: -89.276335 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -221.387228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.387228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.387228 (E_RNA) where: Base-Base interactions energy: -142.503 where: short stacking energy: -75.923 Base-Backbone interact. energy: 0.452 local terms energy: -79.336396 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -210.401292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.401292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.606935 (E_RNA) where: Base-Base interactions energy: -136.364 where: short stacking energy: -60.313 Base-Backbone interact. energy: -0.422 local terms energy: -73.820524 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -8.561 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: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -186.040009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.040009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.057559 (E_RNA) where: Base-Base interactions energy: -114.810 where: short stacking energy: -70.037 Base-Backbone interact. energy: -0.166 local terms energy: -71.081827 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -185.378927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.378927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.462555 (E_RNA) where: Base-Base interactions energy: -124.659 where: short stacking energy: -61.554 Base-Backbone interact. energy: 2.122 local terms energy: -64.925218 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -7.586 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: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -176.221729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.221729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.307993 (E_RNA) where: Base-Base interactions energy: -100.959 where: short stacking energy: -52.489 Base-Backbone interact. energy: -0.760 local terms energy: -74.588097 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -5.131 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: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -164.925050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.925050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.027986 (E_RNA) where: Base-Base interactions energy: -90.577 where: short stacking energy: -45.279 Base-Backbone interact. energy: -0.911 local terms energy: -73.539726 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -300.022783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.022783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.022783 (E_RNA) where: Base-Base interactions energy: -194.422 where: short stacking energy: -103.753 Base-Backbone interact. energy: -0.004 local terms energy: -105.596877 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -27.519 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: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -266.692035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.692035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.735404 (E_RNA) where: Base-Base interactions energy: -163.856 where: short stacking energy: -92.917 Base-Backbone interact. energy: -0.140 local terms energy: -102.739300 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -282.692019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.692019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.695366 (E_RNA) where: Base-Base interactions energy: -187.412 where: short stacking energy: -93.498 Base-Backbone interact. energy: -0.136 local terms energy: -95.146900 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -25.899 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: 151 Temperature: 1.050000 Total energy: -233.065311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.065311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.080645 (E_RNA) where: Base-Base interactions energy: -141.424 where: short stacking energy: -73.020 Base-Backbone interact. energy: -0.200 local terms energy: -91.456526 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -16.600 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: 151 Temperature: 1.100000 Total energy: -215.277947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.277947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.277947 (E_RNA) where: Base-Base interactions energy: -133.206 where: short stacking energy: -65.265 Base-Backbone interact. energy: -0.112 local terms energy: -81.959933 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -14.717 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: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -219.056671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.056671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.136503 (E_RNA) where: Base-Base interactions energy: -145.553 where: short stacking energy: -74.604 Base-Backbone interact. energy: 2.172 local terms energy: -75.755607 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -11.105 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: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -185.663764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.663764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.646971 (E_RNA) where: Base-Base interactions energy: -110.992 where: short stacking energy: -54.445 Base-Backbone interact. energy: -0.305 local terms energy: -76.350053 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -6.696 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: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -201.053412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.053412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.020032 (E_RNA) where: Base-Base interactions energy: -121.892 where: short stacking energy: -61.871 Base-Backbone interact. energy: -0.187 local terms energy: -80.941428 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -200.694059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.694059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.885655 (E_RNA) where: Base-Base interactions energy: -133.519 where: short stacking energy: -69.846 Base-Backbone interact. energy: -0.174 local terms energy: -67.191913 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -172.863673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.863673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.863673 (E_RNA) where: Base-Base interactions energy: -102.793 where: short stacking energy: -44.603 Base-Backbone interact. energy: -1.573 local terms energy: -68.497460 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -4.185 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -288.565007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.565007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.648008 (E_RNA) where: Base-Base interactions energy: -180.625 where: short stacking energy: -99.483 Base-Backbone interact. energy: -0.101 local terms energy: -107.922066 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -269.765315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.765315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.213460 (E_RNA) where: Base-Base interactions energy: -162.640 where: short stacking energy: -92.780 Base-Backbone interact. energy: -0.143 local terms energy: -107.430451 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.448 (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: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -262.435199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.435199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.435199 (E_RNA) where: Base-Base interactions energy: -159.842 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.051 local terms energy: -102.542333 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -290.049631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.049631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.049631 (E_RNA) where: Base-Base interactions energy: -191.287 where: short stacking energy: -97.988 Base-Backbone interact. energy: 1.157 local terms energy: -99.919672 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -222.610933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.610933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.384369 (E_RNA) where: Base-Base interactions energy: -138.337 where: short stacking energy: -61.164 Base-Backbone interact. energy: -0.325 local terms energy: -84.722617 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -14.082 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: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -191.665306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.665306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.860115 (E_RNA) where: Base-Base interactions energy: -104.214 where: short stacking energy: -50.693 Base-Backbone interact. energy: 0.217 local terms energy: -87.862886 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -200.515391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.515391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.439499 (E_RNA) where: Base-Base interactions energy: -123.531 where: short stacking energy: -63.502 Base-Backbone interact. energy: -0.063 local terms energy: -78.845709 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -11.031 Dist. restrs. and SS energy: 1.924 (S_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: 152 Temperature: 1.250000 Total energy: -170.877950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.877950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.877950 (E_RNA) where: Base-Base interactions energy: -103.545 where: short stacking energy: -56.512 Base-Backbone interact. energy: 0.244 local terms energy: -67.577131 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -2.951 tors. eta vs tors. theta energy: -12.626 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: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -210.381765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.381765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.990321 (E_RNA) where: Base-Base interactions energy: -134.808 where: short stacking energy: -72.739 Base-Backbone interact. energy: -0.134 local terms energy: -76.048207 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -13.141 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -165.143927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.143927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.143927 (E_RNA) where: Base-Base interactions energy: -102.198 where: short stacking energy: -32.910 Base-Backbone interact. energy: -0.955 local terms energy: -61.990888 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -299.885540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.885540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.899803 (E_RNA) where: Base-Base interactions energy: -192.953 where: short stacking energy: -103.762 Base-Backbone interact. energy: -0.050 local terms energy: -106.896930 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -257.875508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.875508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.419253 (E_RNA) where: Base-Base interactions energy: -157.764 where: short stacking energy: -83.503 Base-Backbone interact. energy: -0.039 local terms energy: -100.616806 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -251.677196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.677196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.677196 (E_RNA) where: Base-Base interactions energy: -162.201 where: short stacking energy: -88.509 Base-Backbone interact. energy: -0.289 local terms energy: -89.188147 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -20.663 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -262.693363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.693363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.693363 (E_RNA) where: Base-Base interactions energy: -169.041 where: short stacking energy: -81.209 Base-Backbone interact. energy: -0.997 local terms energy: -92.655314 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -228.557939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.557939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.045754 (E_RNA) where: Base-Base interactions energy: -159.096 where: short stacking energy: -69.497 Base-Backbone interact. energy: -0.555 local terms energy: -69.394470 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -7.417 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: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -204.497699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.497699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.761629 (E_RNA) where: Base-Base interactions energy: -116.853 where: short stacking energy: -62.129 Base-Backbone interact. energy: -0.641 local terms energy: -88.267532 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -15.267 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: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -207.064927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.064927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.064927 (E_RNA) where: Base-Base interactions energy: -137.285 where: short stacking energy: -60.314 Base-Backbone interact. energy: -0.286 local terms energy: -69.493434 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -9.845 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -202.211892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.211892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.307062 (E_RNA) where: Base-Base interactions energy: -119.589 where: short stacking energy: -63.153 Base-Backbone interact. energy: -0.497 local terms energy: -82.220821 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -12.776 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: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -164.311582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.311582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.943486 (E_RNA) where: Base-Base interactions energy: -94.381 where: short stacking energy: -46.810 Base-Backbone interact. energy: -0.861 local terms energy: -70.701689 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -9.904 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -171.940032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.940032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.035539 (E_RNA) where: Base-Base interactions energy: -97.747 where: short stacking energy: -51.146 Base-Backbone interact. energy: -0.050 local terms energy: -74.238236 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -12.778 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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -278.397190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.397190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.423838 (E_RNA) where: Base-Base interactions energy: -183.714 where: short stacking energy: -81.006 Base-Backbone interact. energy: -0.422 local terms energy: -94.287935 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -256.386532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.386532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.057340 (E_RNA) where: Base-Base interactions energy: -157.970 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.084 local terms energy: -99.003778 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -255.688269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.688269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.703848 (E_RNA) where: Base-Base interactions energy: -159.316 where: short stacking energy: -76.614 Base-Backbone interact. energy: -0.258 local terms energy: -96.129664 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -20.061 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: 154 Temperature: 1.050000 Total energy: -235.849532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.849532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.859409 (E_RNA) where: Base-Base interactions energy: -144.963 where: short stacking energy: -84.389 Base-Backbone interact. energy: -0.039 local terms energy: -90.857786 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -21.061 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: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -194.572607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.572607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.643298 (E_RNA) where: Base-Base interactions energy: -108.969 where: short stacking energy: -57.999 Base-Backbone interact. energy: 0.368 local terms energy: -88.042202 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -235.956218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.956218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.979883 (E_RNA) where: Base-Base interactions energy: -148.608 where: short stacking energy: -65.430 Base-Backbone interact. energy: 2.288 local terms energy: -89.660059 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -208.268894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.268894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.358760 (E_RNA) where: Base-Base interactions energy: -126.836 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.861 local terms energy: -82.662169 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -17.196 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: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -168.699567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.699567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.699567 (E_RNA) where: Base-Base interactions energy: -95.492 where: short stacking energy: -50.511 Base-Backbone interact. energy: -0.215 local terms energy: -72.992862 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -177.917682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.917682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.192454 (E_RNA) where: Base-Base interactions energy: -93.304 where: short stacking energy: -54.774 Base-Backbone interact. energy: -0.648 local terms energy: -84.240348 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -10.917 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -162.092047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.092047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.554018 (E_RNA) where: Base-Base interactions energy: -87.456 where: short stacking energy: -40.517 Base-Backbone interact. energy: -0.877 local terms energy: -74.221114 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -3.878 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -284.667480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.667480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.667480 (E_RNA) where: Base-Base interactions energy: -184.410 where: short stacking energy: -88.761 Base-Backbone interact. energy: 0.173 local terms energy: -100.430642 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -279.760574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.760574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.760574 (E_RNA) where: Base-Base interactions energy: -175.644 where: short stacking energy: -89.139 Base-Backbone interact. energy: -0.540 local terms energy: -103.576589 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -254.038507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.038507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.547415 (E_RNA) where: Base-Base interactions energy: -157.793 where: short stacking energy: -82.209 Base-Backbone interact. energy: 0.769 local terms energy: -97.522988 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -20.414 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: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -250.565677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.565677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.599778 (E_RNA) where: Base-Base interactions energy: -158.429 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.037 local terms energy: -92.133486 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -26.282 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: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -198.155861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.155861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.103964 (E_RNA) where: Base-Base interactions energy: -123.873 where: short stacking energy: -73.666 Base-Backbone interact. energy: 3.412 local terms energy: -79.642300 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -13.815 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -230.530017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.530017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.530017 (E_RNA) where: Base-Base interactions energy: -151.881 where: short stacking energy: -70.122 Base-Backbone interact. energy: -0.823 local terms energy: -77.825899 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -178.491241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.491241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.566183 (E_RNA) where: Base-Base interactions energy: -104.251 where: short stacking energy: -56.812 Base-Backbone interact. energy: -0.235 local terms energy: -76.079372 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -177.740864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.740864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.581495 (E_RNA) where: Base-Base interactions energy: -101.374 where: short stacking energy: -52.924 Base-Backbone interact. energy: 0.382 local terms energy: -78.588903 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -12.941 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: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -180.151443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.151443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.196891 (E_RNA) where: Base-Base interactions energy: -108.404 where: short stacking energy: -48.531 Base-Backbone interact. energy: -0.175 local terms energy: -71.617993 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -15.831 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: 155 Temperature: 1.350000 Total energy: -186.018767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.018767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.291458 (E_RNA) where: Base-Base interactions energy: -107.024 where: short stacking energy: -62.403 Base-Backbone interact. energy: -0.591 local terms energy: -79.677001 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -15.829 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -286.441572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.441572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.441572 (E_RNA) where: Base-Base interactions energy: -187.043 where: short stacking energy: -93.228 Base-Backbone interact. energy: 0.079 local terms energy: -99.477535 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -23.742 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: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -270.128425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.128425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.132886 (E_RNA) where: Base-Base interactions energy: -170.752 where: short stacking energy: -108.079 Base-Backbone interact. energy: 0.156 local terms energy: -99.536889 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -31.232 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -236.721125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.721125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.734383 (E_RNA) where: Base-Base interactions energy: -139.775 where: short stacking energy: -71.229 Base-Backbone interact. energy: -0.843 local terms energy: -96.115930 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -19.449 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: 156 Temperature: 1.050000 Total energy: -238.149058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.149058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.149058 (E_RNA) where: Base-Base interactions energy: -145.315 where: short stacking energy: -70.893 Base-Backbone interact. energy: -0.023 local terms energy: -92.810218 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -13.732 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: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -228.645856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.645856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.701361 (E_RNA) where: Base-Base interactions energy: -144.306 where: short stacking energy: -78.242 Base-Backbone interact. energy: -0.369 local terms energy: -84.025685 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -21.079 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: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -201.153391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.153391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.783112 (E_RNA) where: Base-Base interactions energy: -123.835 where: short stacking energy: -62.486 Base-Backbone interact. energy: -0.169 local terms energy: -78.779300 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -15.105 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: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -188.826440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.826440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.848029 (E_RNA) where: Base-Base interactions energy: -104.521 where: short stacking energy: -58.949 Base-Backbone interact. energy: -0.143 local terms energy: -84.184303 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -8.308 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: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -176.732312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.732312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.770010 (E_RNA) where: Base-Base interactions energy: -103.012 where: short stacking energy: -49.505 Base-Backbone interact. energy: 0.298 local terms energy: -74.055756 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -6.863 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: 156 Temperature: 1.300000 Total energy: -180.257674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.257674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.171693 (E_RNA) where: Base-Base interactions energy: -104.714 where: short stacking energy: -59.955 Base-Backbone interact. energy: -0.074 local terms energy: -77.383460 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -190.144694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.144694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.224800 (E_RNA) where: Base-Base interactions energy: -120.344 where: short stacking energy: -55.483 Base-Backbone interact. energy: -0.300 local terms energy: -69.580759 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -281.014101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.014101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.026082 (E_RNA) where: Base-Base interactions energy: -191.505 where: short stacking energy: -91.115 Base-Backbone interact. energy: -0.025 local terms energy: -89.496280 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -253.298571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.298571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.398705 (E_RNA) where: Base-Base interactions energy: -161.574 where: short stacking energy: -90.060 Base-Backbone interact. energy: -0.023 local terms energy: -91.801479 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -22.881 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: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -259.331776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.331776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.335583 (E_RNA) where: Base-Base interactions energy: -164.523 where: short stacking energy: -98.924 Base-Backbone interact. energy: 0.027 local terms energy: -94.838808 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -25.406 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: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -229.180140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.180140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.187398 (E_RNA) where: Base-Base interactions energy: -148.418 where: short stacking energy: -69.096 Base-Backbone interact. energy: -0.564 local terms energy: -80.205336 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -232.510113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.510113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.825269 (E_RNA) where: Base-Base interactions energy: -155.316 where: short stacking energy: -76.754 Base-Backbone interact. energy: -0.399 local terms energy: -77.109695 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -211.785535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.785535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.188578 (E_RNA) where: Base-Base interactions energy: -132.649 where: short stacking energy: -76.125 Base-Backbone interact. energy: 0.529 local terms energy: -82.068839 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -199.741819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.741819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.901239 (E_RNA) where: Base-Base interactions energy: -122.821 where: short stacking energy: -60.400 Base-Backbone interact. energy: -0.712 local terms energy: -76.367892 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -7.743 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -174.079362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.079362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.804973 (E_RNA) where: Base-Base interactions energy: -98.065 where: short stacking energy: -54.145 Base-Backbone interact. energy: -0.098 local terms energy: -77.641774 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -174.889541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.889541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.070126 (E_RNA) where: Base-Base interactions energy: -94.452 where: short stacking energy: -49.914 Base-Backbone interact. energy: -0.435 local terms energy: -80.183607 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -169.714141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.714141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.076009 (E_RNA) where: Base-Base interactions energy: -108.577 where: short stacking energy: -56.510 Base-Backbone interact. energy: 0.204 local terms energy: -63.702282 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: 4.757 tors. eta vs tors. theta energy: -11.840 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -281.040166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.040166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.048608 (E_RNA) where: Base-Base interactions energy: -177.431 where: short stacking energy: -103.700 Base-Backbone interact. energy: -0.860 local terms energy: -102.758511 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -276.772172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.772172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.846501 (E_RNA) where: Base-Base interactions energy: -179.553 where: short stacking energy: -90.401 Base-Backbone interact. energy: -0.294 local terms energy: -96.999478 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -256.073479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.073479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.119977 (E_RNA) where: Base-Base interactions energy: -152.027 where: short stacking energy: -94.346 Base-Backbone interact. energy: -0.037 local terms energy: -104.056304 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -230.194348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.194348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.263182 (E_RNA) where: Base-Base interactions energy: -141.205 where: short stacking energy: -78.328 Base-Backbone interact. energy: -0.331 local terms energy: -88.726505 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -219.728442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.728442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.728442 (E_RNA) where: Base-Base interactions energy: -130.008 where: short stacking energy: -66.547 Base-Backbone interact. energy: -0.600 local terms energy: -89.120427 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -200.008942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.008942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.935271 (E_RNA) where: Base-Base interactions energy: -123.918 where: short stacking energy: -76.722 Base-Backbone interact. energy: -0.099 local terms energy: -77.918347 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -215.286883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.286883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.442752 (E_RNA) where: Base-Base interactions energy: -133.218 where: short stacking energy: -77.005 Base-Backbone interact. energy: -0.212 local terms energy: -82.013378 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -16.158 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: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -179.954322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.954322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.961958 (E_RNA) where: Base-Base interactions energy: -96.390 where: short stacking energy: -50.021 Base-Backbone interact. energy: -0.271 local terms energy: -83.300682 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -10.508 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: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -162.329782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.329782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.330275 (E_RNA) where: Base-Base interactions energy: -100.281 where: short stacking energy: -35.388 Base-Backbone interact. energy: -0.300 local terms energy: -63.749100 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -9.025 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -165.935838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.935838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.935838 (E_RNA) where: Base-Base interactions energy: -95.056 where: short stacking energy: -51.109 Base-Backbone interact. energy: 0.485 local terms energy: -71.365360 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -8.088 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: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -282.281576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.281576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.281576 (E_RNA) where: Base-Base interactions energy: -176.265 where: short stacking energy: -99.313 Base-Backbone interact. energy: -0.947 local terms energy: -105.069457 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -250.406131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.406131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.459301 (E_RNA) where: Base-Base interactions energy: -154.934 where: short stacking energy: -85.221 Base-Backbone interact. energy: -0.952 local terms energy: -94.573802 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -271.387224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.387224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.476878 (E_RNA) where: Base-Base interactions energy: -177.605 where: short stacking energy: -75.381 Base-Backbone interact. energy: -0.012 local terms energy: -93.859321 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -15.227 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -220.673236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.673236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.673236 (E_RNA) where: Base-Base interactions energy: -131.753 where: short stacking energy: -67.841 Base-Backbone interact. energy: -0.379 local terms energy: -88.540788 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -214.637945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.637945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.714275 (E_RNA) where: Base-Base interactions energy: -125.908 where: short stacking energy: -63.997 Base-Backbone interact. energy: -0.279 local terms energy: -88.526589 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -13.685 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -206.535553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.535553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.665806 (E_RNA) where: Base-Base interactions energy: -121.278 where: short stacking energy: -60.421 Base-Backbone interact. energy: -0.364 local terms energy: -85.023966 where: bonds (distance) C4'-P energy: -10.094 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -12.544 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -184.561544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.561544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.944627 (E_RNA) where: Base-Base interactions energy: -112.797 where: short stacking energy: -67.622 Base-Backbone interact. energy: -0.551 local terms energy: -73.596228 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -13.404 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: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -170.291134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.291134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.312820 (E_RNA) where: Base-Base interactions energy: -100.987 where: short stacking energy: -52.283 Base-Backbone interact. energy: -0.350 local terms energy: -68.975870 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -4.342 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: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -191.100192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.100192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.245395 (E_RNA) where: Base-Base interactions energy: -110.573 where: short stacking energy: -59.714 Base-Backbone interact. energy: -0.261 local terms energy: -82.411691 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -9.490 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: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -162.633581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.633581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.870906 (E_RNA) where: Base-Base interactions energy: -99.722 where: short stacking energy: -54.361 Base-Backbone interact. energy: 0.123 local terms energy: -63.272254 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -5.547 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: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -289.046385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.046385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.347071 (E_RNA) where: Base-Base interactions energy: -182.775 where: short stacking energy: -105.871 Base-Backbone interact. energy: -0.038 local terms energy: -106.534690 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -29.967 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: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -266.754095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.754095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.796983 (E_RNA) where: Base-Base interactions energy: -160.209 where: short stacking energy: -98.063 Base-Backbone interact. energy: -0.006 local terms energy: -106.582417 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -233.737039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.737039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.808308 (E_RNA) where: Base-Base interactions energy: -144.866 where: short stacking energy: -76.789 Base-Backbone interact. energy: -0.438 local terms energy: -88.504833 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -242.357275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.357275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.376580 (E_RNA) where: Base-Base interactions energy: -155.422 where: short stacking energy: -68.272 Base-Backbone interact. energy: 0.428 local terms energy: -87.382899 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -11.504 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -216.668856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.668856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.716971 (E_RNA) where: Base-Base interactions energy: -121.430 where: short stacking energy: -78.534 Base-Backbone interact. energy: -0.339 local terms energy: -94.948882 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -190.594057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.594057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.620182 (E_RNA) where: Base-Base interactions energy: -114.931 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.364 local terms energy: -75.324878 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -213.965366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.965366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.817083 (E_RNA) where: Base-Base interactions energy: -142.131 where: short stacking energy: -66.288 Base-Backbone interact. energy: -0.013 local terms energy: -73.672827 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -9.813 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -18.565 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: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -174.085814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.085814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.085814 (E_RNA) where: Base-Base interactions energy: -102.882 where: short stacking energy: -60.042 Base-Backbone interact. energy: -0.420 local terms energy: -70.784190 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -173.101487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.101487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.114826 (E_RNA) where: Base-Base interactions energy: -106.049 where: short stacking energy: -63.921 Base-Backbone interact. energy: -1.803 local terms energy: -65.263047 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -167.661348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.661348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.211454 (E_RNA) where: Base-Base interactions energy: -88.117 where: short stacking energy: -43.393 Base-Backbone interact. energy: 0.779 local terms energy: -81.873941 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -13.298 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -301.891405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.891405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.112941 (E_RNA) where: Base-Base interactions energy: -186.063 where: short stacking energy: -100.399 Base-Backbone interact. energy: -0.461 local terms energy: -115.589691 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -31.044 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: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -263.750966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.750966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.853222 (E_RNA) where: Base-Base interactions energy: -165.203 where: short stacking energy: -91.696 Base-Backbone interact. energy: -0.093 local terms energy: -98.557443 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -245.369788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.369788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.369788 (E_RNA) where: Base-Base interactions energy: -150.315 where: short stacking energy: -88.144 Base-Backbone interact. energy: -0.785 local terms energy: -94.269655 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -244.766649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.766649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.766649 (E_RNA) where: Base-Base interactions energy: -156.427 where: short stacking energy: -78.787 Base-Backbone interact. energy: -1.271 local terms energy: -87.068236 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -216.591094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.591094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.591094 (E_RNA) where: Base-Base interactions energy: -138.766 where: short stacking energy: -80.200 Base-Backbone interact. energy: 0.043 local terms energy: -77.868305 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -13.690 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: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -212.621889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.621889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.633276 (E_RNA) where: Base-Base interactions energy: -126.573 where: short stacking energy: -71.732 Base-Backbone interact. energy: -0.098 local terms energy: -85.961895 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -178.104683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.104683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.105602 (E_RNA) where: Base-Base interactions energy: -108.246 where: short stacking energy: -54.325 Base-Backbone interact. energy: -0.200 local terms energy: -69.659630 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -8.658 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: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -189.302445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.302445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.384597 (E_RNA) where: Base-Base interactions energy: -110.798 where: short stacking energy: -61.955 Base-Backbone interact. energy: -0.690 local terms energy: -77.896921 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -12.878 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: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -158.864696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.864696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.864696 (E_RNA) where: Base-Base interactions energy: -88.670 where: short stacking energy: -46.870 Base-Backbone interact. energy: -0.052 local terms energy: -70.143134 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -162.460434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.460434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.515617 (E_RNA) where: Base-Base interactions energy: -85.451 where: short stacking energy: -51.452 Base-Backbone interact. energy: -0.140 local terms energy: -76.924676 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -283.359203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.359203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.541618 (E_RNA) where: Base-Base interactions energy: -181.819 where: short stacking energy: -99.874 Base-Backbone interact. energy: -0.214 local terms energy: -101.507949 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -24.816 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: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -266.285034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.285034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.435205 (E_RNA) where: Base-Base interactions energy: -159.767 where: short stacking energy: -100.147 Base-Backbone interact. energy: -0.084 local terms energy: -106.584211 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -250.812761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.812761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.828166 (E_RNA) where: Base-Base interactions energy: -149.414 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.002 local terms energy: -101.412101 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -246.878112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.878112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.878112 (E_RNA) where: Base-Base interactions energy: -166.141 where: short stacking energy: -69.164 Base-Backbone interact. energy: -0.412 local terms energy: -80.325224 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -13.102 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: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -222.689126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.689126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.920776 (E_RNA) where: Base-Base interactions energy: -143.329 where: short stacking energy: -70.176 Base-Backbone interact. energy: -0.075 local terms energy: -79.516659 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -9.845 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -201.172309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.172309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.213669 (E_RNA) where: Base-Base interactions energy: -125.545 where: short stacking energy: -64.974 Base-Backbone interact. energy: -0.535 local terms energy: -75.133271 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -9.488 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: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -172.171525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.171525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.241869 (E_RNA) where: Base-Base interactions energy: -90.938 where: short stacking energy: -41.967 Base-Backbone interact. energy: -0.218 local terms energy: -81.086090 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -168.957105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.957105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.957240 (E_RNA) where: Base-Base interactions energy: -97.006 where: short stacking energy: -57.507 Base-Backbone interact. energy: -0.527 local terms energy: -71.424213 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -9.617 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: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -174.013224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.013224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.189729 (E_RNA) where: Base-Base interactions energy: -98.519 where: short stacking energy: -49.281 Base-Backbone interact. energy: -0.194 local terms energy: -75.476420 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -154.279512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.279512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.578188 (E_RNA) where: Base-Base interactions energy: -91.006 where: short stacking energy: -42.462 Base-Backbone interact. energy: -0.740 local terms energy: -62.832484 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -2.255 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: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -288.625044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.625044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.437783 (E_RNA) where: Base-Base interactions energy: -187.866 where: short stacking energy: -107.277 Base-Backbone interact. energy: -0.110 local terms energy: -102.462457 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -27.269 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: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -264.844144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.844144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.052215 (E_RNA) where: Base-Base interactions energy: -161.918 where: short stacking energy: -96.238 Base-Backbone interact. energy: 0.031 local terms energy: -103.165166 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -250.788292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.788292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.860142 (E_RNA) where: Base-Base interactions energy: -146.939 where: short stacking energy: -85.797 Base-Backbone interact. energy: -0.258 local terms energy: -103.663613 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -243.528128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.528128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.592945 (E_RNA) where: Base-Base interactions energy: -141.978 where: short stacking energy: -76.932 Base-Backbone interact. energy: -0.136 local terms energy: -101.479550 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -21.964 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: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -233.714666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.714666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.849685 (E_RNA) where: Base-Base interactions energy: -148.015 where: short stacking energy: -62.208 Base-Backbone interact. energy: -0.455 local terms energy: -85.379659 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -12.374 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -208.147841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.147841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.273108 (E_RNA) where: Base-Base interactions energy: -140.612 where: short stacking energy: -72.638 Base-Backbone interact. energy: -0.138 local terms energy: -67.523397 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -7.651 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -13.399 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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -203.140332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.140332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.140332 (E_RNA) where: Base-Base interactions energy: -125.035 where: short stacking energy: -53.796 Base-Backbone interact. energy: 0.798 local terms energy: -78.902846 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -10.442 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -213.026409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.026409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.026409 (E_RNA) where: Base-Base interactions energy: -135.283 where: short stacking energy: -65.693 Base-Backbone interact. energy: 0.502 local terms energy: -78.245847 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -14.978 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: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -181.966100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.966100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.991285 (E_RNA) where: Base-Base interactions energy: -111.259 where: short stacking energy: -69.100 Base-Backbone interact. energy: -0.413 local terms energy: -70.320069 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -10.305 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: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -156.423176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.423176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.423176 (E_RNA) where: Base-Base interactions energy: -85.013 where: short stacking energy: -37.094 Base-Backbone interact. energy: 1.556 local terms energy: -72.966463 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -277.075789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.075789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.146135 (E_RNA) where: Base-Base interactions energy: -170.172 where: short stacking energy: -102.978 Base-Backbone interact. energy: -0.048 local terms energy: -109.926953 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -258.042844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.042844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.042844 (E_RNA) where: Base-Base interactions energy: -157.345 where: short stacking energy: -88.279 Base-Backbone interact. energy: 1.955 local terms energy: -102.653467 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -250.931243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.931243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.965291 (E_RNA) where: Base-Base interactions energy: -148.907 where: short stacking energy: -80.313 Base-Backbone interact. energy: -0.138 local terms energy: -101.920948 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -21.214 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -249.309527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.309527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.552016 (E_RNA) where: Base-Base interactions energy: -149.401 where: short stacking energy: -86.328 Base-Backbone interact. energy: -0.188 local terms energy: -99.962638 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -23.149 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: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -227.283587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.283587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.288265 (E_RNA) where: Base-Base interactions energy: -142.108 where: short stacking energy: -58.234 Base-Backbone interact. energy: -0.315 local terms energy: -84.865441 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -9.113 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: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -230.764563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.764563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.822175 (E_RNA) where: Base-Base interactions energy: -137.995 where: short stacking energy: -64.031 Base-Backbone interact. energy: -0.816 local terms energy: -92.010922 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -22.089 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -208.382205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.382205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.474451 (E_RNA) where: Base-Base interactions energy: -130.925 where: short stacking energy: -53.919 Base-Backbone interact. energy: -0.919 local terms energy: -76.630592 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -204.073946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.073946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.131138 (E_RNA) where: Base-Base interactions energy: -124.809 where: short stacking energy: -71.959 Base-Backbone interact. energy: -0.069 local terms energy: -79.252846 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -171.197359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.197359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.512048 (E_RNA) where: Base-Base interactions energy: -105.262 where: short stacking energy: -52.281 Base-Backbone interact. energy: -0.232 local terms energy: -67.017782 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -157.029439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.029439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.198377 (E_RNA) where: Base-Base interactions energy: -79.770 where: short stacking energy: -46.422 Base-Backbone interact. energy: -0.945 local terms energy: -76.483214 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -4.326 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -286.109747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.109747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.121048 (E_RNA) where: Base-Base interactions energy: -182.296 where: short stacking energy: -99.314 Base-Backbone interact. energy: -0.113 local terms energy: -105.712211 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -28.234 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: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -265.263803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.263803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.362305 (E_RNA) where: Base-Base interactions energy: -156.295 where: short stacking energy: -92.965 Base-Backbone interact. energy: -0.046 local terms energy: -109.021086 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -243.328200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.328200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.328200 (E_RNA) where: Base-Base interactions energy: -146.141 where: short stacking energy: -79.667 Base-Backbone interact. energy: -0.094 local terms energy: -97.093749 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -258.495787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.495787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.503605 (E_RNA) where: Base-Base interactions energy: -169.126 where: short stacking energy: -99.401 Base-Backbone interact. energy: -0.123 local terms energy: -89.254170 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -21.619 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -215.728447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.728447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.784147 (E_RNA) where: Base-Base interactions energy: -126.734 where: short stacking energy: -69.705 Base-Backbone interact. energy: 0.060 local terms energy: -89.109788 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -17.163 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -226.778912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.778912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.778912 (E_RNA) where: Base-Base interactions energy: -140.997 where: short stacking energy: -73.192 Base-Backbone interact. energy: -0.153 local terms energy: -85.628370 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -17.939 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: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -207.010328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.010328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.754293 (E_RNA) where: Base-Base interactions energy: -120.271 where: short stacking energy: -58.159 Base-Backbone interact. energy: -0.475 local terms energy: -88.007719 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -14.851 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -162.499125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.499125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.422995 (E_RNA) where: Base-Base interactions energy: -95.496 where: short stacking energy: -45.245 Base-Backbone interact. energy: -0.481 local terms energy: -68.446032 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -4.326 Dist. restrs. and SS energy: 1.924 (S_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: -196.170179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.170179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.179257 (E_RNA) where: Base-Base interactions energy: -115.133 where: short stacking energy: -55.883 Base-Backbone interact. energy: -0.142 local terms energy: -80.904267 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -11.607 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -149.786495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.786495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.036632 (E_RNA) where: Base-Base interactions energy: -89.704 where: short stacking energy: -45.662 Base-Backbone interact. energy: -1.045 local terms energy: -59.287517 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -3.623 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -295.504149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.504149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.504149 (E_RNA) where: Base-Base interactions energy: -183.831 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.459 local terms energy: -111.214316 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -26.310 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: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -258.680308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.680308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.706859 (E_RNA) where: Base-Base interactions energy: -155.025 where: short stacking energy: -96.694 Base-Backbone interact. energy: -0.196 local terms energy: -103.486563 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -20.742 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: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -243.170965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.170965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.170965 (E_RNA) where: Base-Base interactions energy: -150.416 where: short stacking energy: -85.278 Base-Backbone interact. energy: -0.180 local terms energy: -92.574285 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -21.914 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: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -266.328531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.328531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.368144 (E_RNA) where: Base-Base interactions energy: -169.488 where: short stacking energy: -85.382 Base-Backbone interact. energy: 1.718 local terms energy: -98.598428 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -22.247 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: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -219.298668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.298668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.654359 (E_RNA) where: Base-Base interactions energy: -129.206 where: short stacking energy: -76.713 Base-Backbone interact. energy: -0.160 local terms energy: -92.287914 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -208.900853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.900853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.963784 (E_RNA) where: Base-Base interactions energy: -135.942 where: short stacking energy: -58.794 Base-Backbone interact. energy: -0.811 local terms energy: -72.211325 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -9.746 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: 166 Temperature: 1.200000 Total energy: -188.646309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.646309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.908740 (E_RNA) where: Base-Base interactions energy: -103.121 where: short stacking energy: -59.178 Base-Backbone interact. energy: 1.979 local terms energy: -88.767153 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -11.654 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: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -186.838484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.838484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.884221 (E_RNA) where: Base-Base interactions energy: -106.773 where: short stacking energy: -59.805 Base-Backbone interact. energy: -0.099 local terms energy: -81.013123 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -162.312599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.312599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.356772 (E_RNA) where: Base-Base interactions energy: -91.463 where: short stacking energy: -47.520 Base-Backbone interact. energy: -0.786 local terms energy: -70.107579 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -165.931834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.931834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.976554 (E_RNA) where: Base-Base interactions energy: -104.693 where: short stacking energy: -51.864 Base-Backbone interact. energy: -0.289 local terms energy: -60.994009 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -3.425 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -279.229751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.229751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.229751 (E_RNA) where: Base-Base interactions energy: -176.209 where: short stacking energy: -96.672 Base-Backbone interact. energy: -0.655 local terms energy: -102.366212 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -243.637057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.637057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.637057 (E_RNA) where: Base-Base interactions energy: -146.076 where: short stacking energy: -85.038 Base-Backbone interact. energy: -0.281 local terms energy: -97.280024 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -253.247045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.247045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.248513 (E_RNA) where: Base-Base interactions energy: -154.735 where: short stacking energy: -98.363 Base-Backbone interact. energy: 1.160 local terms energy: -99.673882 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -25.861 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: 167 Temperature: 1.050000 Total energy: -232.992820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.992820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.118697 (E_RNA) where: Base-Base interactions energy: -145.354 where: short stacking energy: -85.401 Base-Backbone interact. energy: 1.978 local terms energy: -89.742238 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -20.459 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: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -215.335602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.335602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.868497 (E_RNA) where: Base-Base interactions energy: -132.855 where: short stacking energy: -81.225 Base-Backbone interact. energy: -0.374 local terms energy: -84.639283 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -14.312 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -205.207098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.207098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.258563 (E_RNA) where: Base-Base interactions energy: -129.384 where: short stacking energy: -69.574 Base-Backbone interact. energy: -0.145 local terms energy: -75.729008 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -10.106 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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -194.104693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.104693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.607845 (E_RNA) where: Base-Base interactions energy: -119.197 where: short stacking energy: -72.464 Base-Backbone interact. energy: -0.104 local terms energy: -76.306116 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -12.797 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -182.876738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.876738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.928499 (E_RNA) where: Base-Base interactions energy: -113.710 where: short stacking energy: -58.712 Base-Backbone interact. energy: -0.397 local terms energy: -70.821390 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -172.730493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.730493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.780773 (E_RNA) where: Base-Base interactions energy: -104.841 where: short stacking energy: -51.105 Base-Backbone interact. energy: -0.704 local terms energy: -67.235959 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -9.169 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: 167 Temperature: 1.350000 Total energy: -181.832497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.832497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.833651 (E_RNA) where: Base-Base interactions energy: -106.394 where: short stacking energy: -45.055 Base-Backbone interact. energy: -0.118 local terms energy: -75.321729 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -279.150525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.150525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.150525 (E_RNA) where: Base-Base interactions energy: -175.257 where: short stacking energy: -98.166 Base-Backbone interact. energy: -0.189 local terms energy: -103.704587 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -267.247784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.247784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.249165 (E_RNA) where: Base-Base interactions energy: -166.465 where: short stacking energy: -85.091 Base-Backbone interact. energy: -0.110 local terms energy: -100.674960 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -21.240 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: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -226.035969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.035969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.035969 (E_RNA) where: Base-Base interactions energy: -133.059 where: short stacking energy: -74.115 Base-Backbone interact. energy: -0.005 local terms energy: -92.971395 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -16.008 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: 168 Temperature: 1.050000 Total energy: -250.810781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.810781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.069841 (E_RNA) where: Base-Base interactions energy: -147.867 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.159 local terms energy: -103.043750 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -25.147 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: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -222.676793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.676793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.679988 (E_RNA) where: Base-Base interactions energy: -144.825 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.492 local terms energy: -77.362617 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -15.100 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: 168 Temperature: 1.150000 Total energy: -194.945050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.945050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.082832 (E_RNA) where: Base-Base interactions energy: -97.753 where: short stacking energy: -61.944 Base-Backbone interact. energy: -0.102 local terms energy: -97.227651 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -192.375988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.375988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.378903 (E_RNA) where: Base-Base interactions energy: -118.267 where: short stacking energy: -55.693 Base-Backbone interact. energy: -0.459 local terms energy: -73.652897 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -171.554479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.554479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.388166 (E_RNA) where: Base-Base interactions energy: -96.575 where: short stacking energy: -49.001 Base-Backbone interact. energy: -0.237 local terms energy: -76.577091 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -179.506461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.506461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.156325 (E_RNA) where: Base-Base interactions energy: -105.424 where: short stacking energy: -51.250 Base-Backbone interact. energy: -0.393 local terms energy: -74.340115 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -9.274 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: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -165.707713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.707713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.752537 (E_RNA) where: Base-Base interactions energy: -90.123 where: short stacking energy: -47.986 Base-Backbone interact. energy: -0.166 local terms energy: -76.463537 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -282.985725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.985725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.003558 (E_RNA) where: Base-Base interactions energy: -175.484 where: short stacking energy: -98.421 Base-Backbone interact. energy: -0.162 local terms energy: -107.357280 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -263.586558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.586558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.634947 (E_RNA) where: Base-Base interactions energy: -175.936 where: short stacking energy: -88.475 Base-Backbone interact. energy: 0.035 local terms energy: -87.734648 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -243.130051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.130051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.136833 (E_RNA) where: Base-Base interactions energy: -144.114 where: short stacking energy: -84.436 Base-Backbone interact. energy: -0.280 local terms energy: -98.743483 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -22.680 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: 169 Temperature: 1.050000 Total energy: -259.245655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.245655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.245655 (E_RNA) where: Base-Base interactions energy: -165.520 where: short stacking energy: -91.753 Base-Backbone interact. energy: -0.019 local terms energy: -93.707039 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -19.930 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: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -249.782649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.782649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.782649 (E_RNA) where: Base-Base interactions energy: -164.850 where: short stacking energy: -74.986 Base-Backbone interact. energy: 0.413 local terms energy: -85.345606 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -16.985 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: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -178.302436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.302436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.354346 (E_RNA) where: Base-Base interactions energy: -101.323 where: short stacking energy: -49.920 Base-Backbone interact. energy: -0.614 local terms energy: -76.416532 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -4.969 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -198.607510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.607510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.789860 (E_RNA) where: Base-Base interactions energy: -125.589 where: short stacking energy: -66.359 Base-Backbone interact. energy: -0.282 local terms energy: -72.918996 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -8.863 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: 169 Temperature: 1.250000 Total energy: -197.668431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.668431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.668431 (E_RNA) where: Base-Base interactions energy: -130.234 where: short stacking energy: -58.001 Base-Backbone interact. energy: 0.138 local terms energy: -67.573176 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -180.462223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.462223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.472058 (E_RNA) where: Base-Base interactions energy: -126.710 where: short stacking energy: -60.326 Base-Backbone interact. energy: -0.585 local terms energy: -53.177129 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -6.478 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -7.030 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: 169 Temperature: 1.350000 Total energy: -155.071637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.071637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.805323 (E_RNA) where: Base-Base interactions energy: -92.722 where: short stacking energy: -53.765 Base-Backbone interact. energy: -0.129 local terms energy: -63.955100 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -7.272 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -4.990 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: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -285.510234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.510234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.527871 (E_RNA) where: Base-Base interactions energy: -177.133 where: short stacking energy: -95.334 Base-Backbone interact. energy: -0.662 local terms energy: -107.732330 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -266.715809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.715809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.718901 (E_RNA) where: Base-Base interactions energy: -167.297 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.141 local terms energy: -99.280242 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -273.288023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.288023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.338270 (E_RNA) where: Base-Base interactions energy: -176.566 where: short stacking energy: -80.532 Base-Backbone interact. energy: -0.332 local terms energy: -96.440871 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -252.443642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.443642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.492558 (E_RNA) where: Base-Base interactions energy: -151.468 where: short stacking energy: -86.395 Base-Backbone interact. energy: -0.315 local terms energy: -100.709509 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -24.123 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: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -248.575654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.575654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.575654 (E_RNA) where: Base-Base interactions energy: -158.518 where: short stacking energy: -83.969 Base-Backbone interact. energy: 0.440 local terms energy: -90.497457 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -211.706671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.706671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.836141 (E_RNA) where: Base-Base interactions energy: -116.167 where: short stacking energy: -62.237 Base-Backbone interact. energy: -0.163 local terms energy: -95.505807 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -17.004 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: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -202.570399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.570399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.795688 (E_RNA) where: Base-Base interactions energy: -123.588 where: short stacking energy: -66.688 Base-Backbone interact. energy: -0.229 local terms energy: -78.978644 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -14.630 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: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -189.332485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.332485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.340814 (E_RNA) where: Base-Base interactions energy: -108.271 where: short stacking energy: -69.724 Base-Backbone interact. energy: -0.068 local terms energy: -81.001410 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -11.305 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: 170 Temperature: 1.300000 Total energy: -174.346542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.346542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.368649 (E_RNA) where: Base-Base interactions energy: -108.989 where: short stacking energy: -46.421 Base-Backbone interact. energy: -0.607 local terms energy: -64.772706 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -182.325585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.325585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.325895 (E_RNA) where: Base-Base interactions energy: -104.702 where: short stacking energy: -53.194 Base-Backbone interact. energy: -0.466 local terms energy: -77.157398 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -11.194 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: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -290.185392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.185392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.185392 (E_RNA) where: Base-Base interactions energy: -178.851 where: short stacking energy: -102.216 Base-Backbone interact. energy: -0.163 local terms energy: -111.171577 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -276.133309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.133309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.133309 (E_RNA) where: Base-Base interactions energy: -184.244 where: short stacking energy: -87.206 Base-Backbone interact. energy: -0.790 local terms energy: -91.099622 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -244.034691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.034691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.034691 (E_RNA) where: Base-Base interactions energy: -157.324 where: short stacking energy: -88.822 Base-Backbone interact. energy: -0.022 local terms energy: -86.688371 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -18.551 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: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -228.581683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.581683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.794449 (E_RNA) where: Base-Base interactions energy: -138.967 where: short stacking energy: -81.063 Base-Backbone interact. energy: -0.096 local terms energy: -89.731747 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -17.493 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: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -237.350238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.350238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.400643 (E_RNA) where: Base-Base interactions energy: -152.780 where: short stacking energy: -70.591 Base-Backbone interact. energy: -0.154 local terms energy: -84.467110 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -203.717674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.717674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.776128 (E_RNA) where: Base-Base interactions energy: -133.452 where: short stacking energy: -63.874 Base-Backbone interact. energy: 0.325 local terms energy: -70.648930 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -6.794 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: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -220.341912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.341912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.516546 (E_RNA) where: Base-Base interactions energy: -138.765 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.198 local terms energy: -81.553343 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -171.108926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.108926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.263093 (E_RNA) where: Base-Base interactions energy: -107.176 where: short stacking energy: -41.140 Base-Backbone interact. energy: -1.116 local terms energy: -62.971073 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -0.375 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: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -179.793582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.793582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.834023 (E_RNA) where: Base-Base interactions energy: -102.618 where: short stacking energy: -55.107 Base-Backbone interact. energy: -1.383 local terms energy: -77.832718 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -7.124 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -160.376730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.376730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.393627 (E_RNA) where: Base-Base interactions energy: -97.644 where: short stacking energy: -50.217 Base-Backbone interact. energy: 0.302 local terms energy: -63.052278 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -2.386 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: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -278.904515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.904515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.969387 (E_RNA) where: Base-Base interactions energy: -172.017 where: short stacking energy: -90.706 Base-Backbone interact. energy: -0.969 local terms energy: -105.983413 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -264.587069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.587069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.587069 (E_RNA) where: Base-Base interactions energy: -169.084 where: short stacking energy: -90.369 Base-Backbone interact. energy: -0.073 local terms energy: -95.429860 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -21.641 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: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -250.918410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.918410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.945417 (E_RNA) where: Base-Base interactions energy: -158.784 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.164 local terms energy: -91.996907 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -253.322645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.322645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.322645 (E_RNA) where: Base-Base interactions energy: -155.876 where: short stacking energy: -89.736 Base-Backbone interact. energy: -0.996 local terms energy: -96.450740 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -26.093 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -231.088652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.088652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.106347 (E_RNA) where: Base-Base interactions energy: -136.219 where: short stacking energy: -66.455 Base-Backbone interact. energy: -1.230 local terms energy: -93.657464 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -205.975376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.975376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.011697 (E_RNA) where: Base-Base interactions energy: -127.913 where: short stacking energy: -69.906 Base-Backbone interact. energy: -0.033 local terms energy: -78.065693 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -10.876 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -19.597 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: 172 Temperature: 1.200000 Total energy: -202.208808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.208808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.278133 (E_RNA) where: Base-Base interactions energy: -121.136 where: short stacking energy: -58.457 Base-Backbone interact. energy: 2.727 local terms energy: -83.868705 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -172.585831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.585831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.716574 (E_RNA) where: Base-Base interactions energy: -96.209 where: short stacking energy: -52.233 Base-Backbone interact. energy: 1.469 local terms energy: -79.976360 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -160.875640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.875640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.947008 (E_RNA) where: Base-Base interactions energy: -92.565 where: short stacking energy: -52.540 Base-Backbone interact. energy: -0.114 local terms energy: -68.267393 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -165.807414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.807414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645438 (E_RNA) where: Base-Base interactions energy: -100.546 where: short stacking energy: -48.473 Base-Backbone interact. energy: 2.771 local terms energy: -69.871092 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -2.960 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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -286.309167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.309167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.309167 (E_RNA) where: Base-Base interactions energy: -184.071 where: short stacking energy: -105.379 Base-Backbone interact. energy: 0.049 local terms energy: -102.287424 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -272.350978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.350978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.350978 (E_RNA) where: Base-Base interactions energy: -171.012 where: short stacking energy: -95.127 Base-Backbone interact. energy: -0.642 local terms energy: -100.697303 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -23.765 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -250.056612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.056612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.086941 (E_RNA) where: Base-Base interactions energy: -155.837 where: short stacking energy: -80.991 Base-Backbone interact. energy: -0.240 local terms energy: -94.010013 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -19.364 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: 173 Temperature: 1.050000 Total energy: -258.024062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.024062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.137696 (E_RNA) where: Base-Base interactions energy: -162.718 where: short stacking energy: -82.506 Base-Backbone interact. energy: -0.834 local terms energy: -94.584772 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -25.181 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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -218.790433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.790433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.978444 (E_RNA) where: Base-Base interactions energy: -142.309 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.310 local terms energy: -76.359204 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -202.921684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.921684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.931744 (E_RNA) where: Base-Base interactions energy: -120.026 where: short stacking energy: -60.638 Base-Backbone interact. energy: 0.912 local terms energy: -83.817916 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -201.986283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.986283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.104846 (E_RNA) where: Base-Base interactions energy: -113.948 where: short stacking energy: -66.704 Base-Backbone interact. energy: -0.160 local terms energy: -87.997251 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -181.927946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.927946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.927946 (E_RNA) where: Base-Base interactions energy: -107.982 where: short stacking energy: -58.439 Base-Backbone interact. energy: -0.462 local terms energy: -73.483257 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -7.812 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: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -175.766080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.766080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.786960 (E_RNA) where: Base-Base interactions energy: -99.866 where: short stacking energy: -38.691 Base-Backbone interact. energy: -1.242 local terms energy: -74.679240 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -3.741 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: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -161.317658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.317658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.488092 (E_RNA) where: Base-Base interactions energy: -84.650 where: short stacking energy: -49.466 Base-Backbone interact. energy: -0.241 local terms energy: -76.597166 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -297.485849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.485849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.485849 (E_RNA) where: Base-Base interactions energy: -194.792 where: short stacking energy: -99.047 Base-Backbone interact. energy: -0.175 local terms energy: -102.518200 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -269.923028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.923028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.943641 (E_RNA) where: Base-Base interactions energy: -167.440 where: short stacking energy: -81.298 Base-Backbone interact. energy: -0.157 local terms energy: -102.346544 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -249.239273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.239273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.239273 (E_RNA) where: Base-Base interactions energy: -146.269 where: short stacking energy: -82.031 Base-Backbone interact. energy: -0.135 local terms energy: -102.835403 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -228.639645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.639645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.668812 (E_RNA) where: Base-Base interactions energy: -139.052 where: short stacking energy: -84.839 Base-Backbone interact. energy: -0.047 local terms energy: -89.570345 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -235.072924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.072924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.088190 (E_RNA) where: Base-Base interactions energy: -143.505 where: short stacking energy: -73.716 Base-Backbone interact. energy: -0.245 local terms energy: -91.338113 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -180.003901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.003901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.092891 (E_RNA) where: Base-Base interactions energy: -100.000 where: short stacking energy: -55.902 Base-Backbone interact. energy: -1.176 local terms energy: -78.917109 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -9.268 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: 174 Temperature: 1.200000 Total energy: -207.265522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.265522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.601999 (E_RNA) where: Base-Base interactions energy: -128.562 where: short stacking energy: -66.840 Base-Backbone interact. energy: 0.378 local terms energy: -79.417868 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -212.266766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.266766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.296530 (E_RNA) where: Base-Base interactions energy: -122.027 where: short stacking energy: -76.818 Base-Backbone interact. energy: -0.239 local terms energy: -90.031364 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -20.617 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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -201.738386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.738386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.843856 (E_RNA) where: Base-Base interactions energy: -126.543 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.047 local terms energy: -75.253960 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -18.151 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: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -163.708553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.708553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.917436 (E_RNA) where: Base-Base interactions energy: -91.561 where: short stacking energy: -48.344 Base-Backbone interact. energy: -0.122 local terms energy: -72.233558 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -283.740888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.740888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.740888 (E_RNA) where: Base-Base interactions energy: -176.248 where: short stacking energy: -91.615 Base-Backbone interact. energy: -0.009 local terms energy: -107.483681 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -253.034691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.034691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.034691 (E_RNA) where: Base-Base interactions energy: -162.167 where: short stacking energy: -86.910 Base-Backbone interact. energy: -0.147 local terms energy: -90.720568 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -253.336471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.336471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.336471 (E_RNA) where: Base-Base interactions energy: -151.474 where: short stacking energy: -83.944 Base-Backbone interact. energy: -0.118 local terms energy: -101.744795 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -247.747573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.747573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.747573 (E_RNA) where: Base-Base interactions energy: -155.664 where: short stacking energy: -84.233 Base-Backbone interact. energy: -0.025 local terms energy: -92.058407 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -228.990254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.990254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.121815 (E_RNA) where: Base-Base interactions energy: -138.330 where: short stacking energy: -66.992 Base-Backbone interact. energy: -0.012 local terms energy: -90.779287 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -201.981971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.981971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.621183 (E_RNA) where: Base-Base interactions energy: -118.906 where: short stacking energy: -62.126 Base-Backbone interact. energy: -0.587 local terms energy: -84.128515 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -189.388261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.388261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.586293 (E_RNA) where: Base-Base interactions energy: -109.490 where: short stacking energy: -59.539 Base-Backbone interact. energy: -0.273 local terms energy: -79.822618 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -12.949 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: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -175.273064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.273064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.324146 (E_RNA) where: Base-Base interactions energy: -115.284 where: short stacking energy: -51.432 Base-Backbone interact. energy: -0.220 local terms energy: -59.820856 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -7.115 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: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -176.540302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.540302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.669750 (E_RNA) where: Base-Base interactions energy: -108.217 where: short stacking energy: -58.798 Base-Backbone interact. energy: -0.157 local terms energy: -68.295960 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -13.642 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: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -152.130601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.130601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.181995 (E_RNA) where: Base-Base interactions energy: -88.334 where: short stacking energy: -47.029 Base-Backbone interact. energy: 0.997 local terms energy: -64.845616 where: bonds (distance) C4'-P energy: -5.035 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -8.386 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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -289.558497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.558497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.561273 (E_RNA) where: Base-Base interactions energy: -176.883 where: short stacking energy: -94.107 Base-Backbone interact. energy: -0.244 local terms energy: -112.433989 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -259.806128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.806128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.887684 (E_RNA) where: Base-Base interactions energy: -165.387 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.038 local terms energy: -94.461938 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -236.858767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.858767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.858767 (E_RNA) where: Base-Base interactions energy: -152.386 where: short stacking energy: -75.012 Base-Backbone interact. energy: -0.378 local terms energy: -84.094734 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -18.248 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: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -229.356262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.356262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.431104 (E_RNA) where: Base-Base interactions energy: -141.517 where: short stacking energy: -75.273 Base-Backbone interact. energy: -0.134 local terms energy: -87.779710 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -13.570 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: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -219.775143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.775143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.775143 (E_RNA) where: Base-Base interactions energy: -135.254 where: short stacking energy: -84.314 Base-Backbone interact. energy: -0.449 local terms energy: -84.073012 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -17.812 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -199.562909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.562909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.581153 (E_RNA) where: Base-Base interactions energy: -124.919 where: short stacking energy: -64.672 Base-Backbone interact. energy: 0.372 local terms energy: -75.033570 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -186.309090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.309090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.547159 (E_RNA) where: Base-Base interactions energy: -115.902 where: short stacking energy: -59.323 Base-Backbone interact. energy: 0.660 local terms energy: -71.305097 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -8.329 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: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -189.788496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.788496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.867943 (E_RNA) where: Base-Base interactions energy: -117.316 where: short stacking energy: -69.387 Base-Backbone interact. energy: 0.700 local terms energy: -73.252702 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -184.187925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.187925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.592041 (E_RNA) where: Base-Base interactions energy: -115.006 where: short stacking energy: -56.156 Base-Backbone interact. energy: 0.499 local terms energy: -70.084777 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -167.218921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.218921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.493937 (E_RNA) where: Base-Base interactions energy: -100.324 where: short stacking energy: -47.090 Base-Backbone interact. energy: -0.229 local terms energy: -66.941112 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -3.068 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: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -291.245295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.245295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.388818 (E_RNA) where: Base-Base interactions energy: -188.166 where: short stacking energy: -98.799 Base-Backbone interact. energy: 1.519 local terms energy: -104.741795 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -26.670 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: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -267.625706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.625706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.655126 (E_RNA) where: Base-Base interactions energy: -172.040 where: short stacking energy: -93.382 Base-Backbone interact. energy: -0.103 local terms energy: -95.511999 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -255.210553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.210553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.724401 (E_RNA) where: Base-Base interactions energy: -153.798 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.252 local terms energy: -102.674065 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -26.285 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: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -228.123129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.123129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.150175 (E_RNA) where: Base-Base interactions energy: -141.980 where: short stacking energy: -78.898 Base-Backbone interact. energy: -0.070 local terms energy: -86.100202 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -12.660 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: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -229.363378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.363378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.364274 (E_RNA) where: Base-Base interactions energy: -140.736 where: short stacking energy: -75.088 Base-Backbone interact. energy: -0.148 local terms energy: -88.480032 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -201.376902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.376902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.384521 (E_RNA) where: Base-Base interactions energy: -117.084 where: short stacking energy: -51.750 Base-Backbone interact. energy: -0.742 local terms energy: -83.558086 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -11.483 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: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -206.720287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.720287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.060913 (E_RNA) where: Base-Base interactions energy: -128.949 where: short stacking energy: -72.413 Base-Backbone interact. energy: -0.109 local terms energy: -78.002199 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -14.661 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: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -175.545222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.545222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.614708 (E_RNA) where: Base-Base interactions energy: -96.844 where: short stacking energy: -54.182 Base-Backbone interact. energy: -0.110 local terms energy: -79.660868 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -198.245650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.245650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.407409 (E_RNA) where: Base-Base interactions energy: -126.696 where: short stacking energy: -64.160 Base-Backbone interact. energy: -1.197 local terms energy: -70.514409 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -170.984017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.984017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.854057 (E_RNA) where: Base-Base interactions energy: -106.197 where: short stacking energy: -59.677 Base-Backbone interact. energy: -0.491 local terms energy: -66.166404 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -6.830 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -299.634686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.634686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.651360 (E_RNA) where: Base-Base interactions energy: -203.572 where: short stacking energy: -106.245 Base-Backbone interact. energy: 0.165 local terms energy: -96.244344 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -25.037 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: 178 Temperature: 0.950000 Total energy: -265.872183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.872183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.872183 (E_RNA) where: Base-Base interactions energy: -175.027 where: short stacking energy: -70.642 Base-Backbone interact. energy: -0.677 local terms energy: -90.167909 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -16.202 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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -253.027307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.027307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.912500 (E_RNA) where: Base-Base interactions energy: -158.561 where: short stacking energy: -91.945 Base-Backbone interact. energy: -0.593 local terms energy: -95.758384 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -25.574 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -219.026221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.026221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.026221 (E_RNA) where: Base-Base interactions energy: -135.392 where: short stacking energy: -69.856 Base-Backbone interact. energy: -0.504 local terms energy: -83.130158 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -17.498 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: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -234.268103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.268103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.338027 (E_RNA) where: Base-Base interactions energy: -141.597 where: short stacking energy: -87.067 Base-Backbone interact. energy: -0.200 local terms energy: -92.541131 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -20.711 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: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -194.892861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.892861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.977646 (E_RNA) where: Base-Base interactions energy: -109.296 where: short stacking energy: -61.899 Base-Backbone interact. energy: -0.293 local terms energy: -85.388390 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -16.456 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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -169.112597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.112597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.714598 (E_RNA) where: Base-Base interactions energy: -95.432 where: short stacking energy: -53.622 Base-Backbone interact. energy: -0.110 local terms energy: -75.172235 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -6.967 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: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -186.637612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.637612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.813898 (E_RNA) where: Base-Base interactions energy: -110.397 where: short stacking energy: -59.355 Base-Backbone interact. energy: -0.215 local terms energy: -76.202275 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -8.587 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: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -172.866111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.866111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.695206 (E_RNA) where: Base-Base interactions energy: -97.451 where: short stacking energy: -49.809 Base-Backbone interact. energy: -0.914 local terms energy: -75.330103 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -3.685 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: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -174.594216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.594216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.594216 (E_RNA) where: Base-Base interactions energy: -99.029 where: short stacking energy: -44.285 Base-Backbone interact. energy: -0.342 local terms energy: -75.222971 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -302.578455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.578455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.578455 (E_RNA) where: Base-Base interactions energy: -196.024 where: short stacking energy: -91.831 Base-Backbone interact. energy: -1.052 local terms energy: -105.502921 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -24.811 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: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -260.308756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.308756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.423291 (E_RNA) where: Base-Base interactions energy: -161.214 where: short stacking energy: -90.881 Base-Backbone interact. energy: -0.622 local terms energy: -100.587293 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 2.115 (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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -261.462238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.462238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.462238 (E_RNA) where: Base-Base interactions energy: -169.142 where: short stacking energy: -86.019 Base-Backbone interact. energy: -0.287 local terms energy: -92.033369 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -22.417 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: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -242.331724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.331724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.354611 (E_RNA) where: Base-Base interactions energy: -149.206 where: short stacking energy: -87.744 Base-Backbone interact. energy: -0.136 local terms energy: -93.012222 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -213.315943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.315943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.331743 (E_RNA) where: Base-Base interactions energy: -120.688 where: short stacking energy: -74.388 Base-Backbone interact. energy: 2.118 local terms energy: -94.761363 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -190.065943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.065943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.065943 (E_RNA) where: Base-Base interactions energy: -108.191 where: short stacking energy: -63.093 Base-Backbone interact. energy: -0.159 local terms energy: -81.715879 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -12.912 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: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -210.142365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.142365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.221705 (E_RNA) where: Base-Base interactions energy: -123.934 where: short stacking energy: -64.061 Base-Backbone interact. energy: -0.034 local terms energy: -86.253615 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -179.667554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.667554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.452668 (E_RNA) where: Base-Base interactions energy: -111.614 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.630 local terms energy: -68.208567 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -10.705 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: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -167.509287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.509287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.866323 (E_RNA) where: Base-Base interactions energy: -91.971 where: short stacking energy: -47.988 Base-Backbone interact. energy: -0.933 local terms energy: -75.962306 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -182.121406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.121406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.143462 (E_RNA) where: Base-Base interactions energy: -112.758 where: short stacking energy: -54.465 Base-Backbone interact. energy: -0.262 local terms energy: -69.123409 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -7.318 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: 180 Temperature: 0.900000 Total energy: -279.182339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.182339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.011109 (E_RNA) where: Base-Base interactions energy: -173.983 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.710 local terms energy: -107.317703 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -293.220477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.220477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.229288 (E_RNA) where: Base-Base interactions energy: -188.682 where: short stacking energy: -107.793 Base-Backbone interact. energy: -0.032 local terms energy: -104.514695 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -32.282 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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -256.467583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.467583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.519960 (E_RNA) where: Base-Base interactions energy: -155.662 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.074 local terms energy: -100.783352 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -236.087433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.087433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.184227 (E_RNA) where: Base-Base interactions energy: -149.836 where: short stacking energy: -79.448 Base-Backbone interact. energy: -0.153 local terms energy: -86.194852 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -17.606 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -215.162309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.162309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.162309 (E_RNA) where: Base-Base interactions energy: -123.962 where: short stacking energy: -69.088 Base-Backbone interact. energy: 0.350 local terms energy: -91.550641 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -19.037 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: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -184.893505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.893505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.918104 (E_RNA) where: Base-Base interactions energy: -111.969 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.249 local terms energy: -72.700119 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -6.769 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -190.126365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.126365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.260642 (E_RNA) where: Base-Base interactions energy: -124.384 where: short stacking energy: -65.708 Base-Backbone interact. energy: -0.187 local terms energy: -65.689277 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -9.089 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: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -201.065765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.065765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.273288 (E_RNA) where: Base-Base interactions energy: -130.372 where: short stacking energy: -72.913 Base-Backbone interact. energy: 2.130 local terms energy: -73.031176 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -13.346 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: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -174.641699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.641699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.743204 (E_RNA) where: Base-Base interactions energy: -100.854 where: short stacking energy: -50.822 Base-Backbone interact. energy: -1.027 local terms energy: -72.862279 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -12.728 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: 180 Temperature: 1.350000 Total energy: -180.357795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.357795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.366707 (E_RNA) where: Base-Base interactions energy: -102.390 where: short stacking energy: -49.983 Base-Backbone interact. energy: -0.081 local terms energy: -77.895956 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -274.849006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.849006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.829469 (E_RNA) where: Base-Base interactions energy: -176.725 where: short stacking energy: -90.177 Base-Backbone interact. energy: -0.729 local terms energy: -99.375931 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -296.715815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.715815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.720085 (E_RNA) where: Base-Base interactions energy: -186.408 where: short stacking energy: -102.345 Base-Backbone interact. energy: -0.686 local terms energy: -109.625625 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -30.754 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -254.160505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.160505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.420081 (E_RNA) where: Base-Base interactions energy: -159.034 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.108 local terms energy: -95.278170 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -228.831666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.831666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.989589 (E_RNA) where: Base-Base interactions energy: -139.867 where: short stacking energy: -63.279 Base-Backbone interact. energy: -2.033 local terms energy: -87.089266 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -204.240776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.240776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.240776 (E_RNA) where: Base-Base interactions energy: -128.777 where: short stacking energy: -69.401 Base-Backbone interact. energy: 0.194 local terms energy: -75.657667 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -13.523 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -191.578562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.578562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.624677 (E_RNA) where: Base-Base interactions energy: -119.492 where: short stacking energy: -70.022 Base-Backbone interact. energy: -0.286 local terms energy: -73.846757 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -10.253 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: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -183.296175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.296175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.904041 (E_RNA) where: Base-Base interactions energy: -112.722 where: short stacking energy: -47.438 Base-Backbone interact. energy: -0.058 local terms energy: -72.123617 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -193.706171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.706171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.706171 (E_RNA) where: Base-Base interactions energy: -128.769 where: short stacking energy: -65.362 Base-Backbone interact. energy: -0.135 local terms energy: -64.802215 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -183.663611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.663611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.779995 (E_RNA) where: Base-Base interactions energy: -107.546 where: short stacking energy: -60.612 Base-Backbone interact. energy: -0.731 local terms energy: -75.502527 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -10.377 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: 181 Temperature: 1.350000 Total energy: -153.293358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.293358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.293358 (E_RNA) where: Base-Base interactions energy: -90.715 where: short stacking energy: -47.329 Base-Backbone interact. energy: -0.266 local terms energy: -62.312898 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -3.110 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -280.312057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.312057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.312236 (E_RNA) where: Base-Base interactions energy: -184.553 where: short stacking energy: -75.679 Base-Backbone interact. energy: 0.273 local terms energy: -96.032016 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -19.588 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -262.880212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.880212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.214761 (E_RNA) where: Base-Base interactions energy: -172.132 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.300 local terms energy: -92.782522 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 2.335 (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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -266.065469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.065469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.080422 (E_RNA) where: Base-Base interactions energy: -165.416 where: short stacking energy: -91.064 Base-Backbone interact. energy: -0.059 local terms energy: -100.605239 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -229.292116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.292116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.378066 (E_RNA) where: Base-Base interactions energy: -135.180 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.163 local terms energy: -94.034290 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -195.245311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.245311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.516573 (E_RNA) where: Base-Base interactions energy: -118.048 where: short stacking energy: -56.782 Base-Backbone interact. energy: 0.515 local terms energy: -79.983145 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -4.710 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: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -208.266090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.266090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.279549 (E_RNA) where: Base-Base interactions energy: -129.434 where: short stacking energy: -69.919 Base-Backbone interact. energy: 2.238 local terms energy: -81.083564 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -10.921 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: 182 Temperature: 1.200000 Total energy: -186.332851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.332851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.567234 (E_RNA) where: Base-Base interactions energy: -126.062 where: short stacking energy: -60.756 Base-Backbone interact. energy: -0.946 local terms energy: -60.558703 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -176.020866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.020866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.242659 (E_RNA) where: Base-Base interactions energy: -104.666 where: short stacking energy: -47.303 Base-Backbone interact. energy: -0.083 local terms energy: -71.493088 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -7.787 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: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -171.889146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.889146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.062976 (E_RNA) where: Base-Base interactions energy: -99.164 where: short stacking energy: -56.272 Base-Backbone interact. energy: -0.164 local terms energy: -72.734784 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -9.857 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: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -166.247393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.247393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.191076 (E_RNA) where: Base-Base interactions energy: -96.716 where: short stacking energy: -41.710 Base-Backbone interact. energy: -0.012 local terms energy: -71.463251 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -3.248 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: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -282.369470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.369470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.454992 (E_RNA) where: Base-Base interactions energy: -176.540 where: short stacking energy: -87.637 Base-Backbone interact. energy: 2.258 local terms energy: -108.173120 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -25.185 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: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -271.455546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.455546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.467649 (E_RNA) where: Base-Base interactions energy: -174.644 where: short stacking energy: -86.773 Base-Backbone interact. energy: 0.254 local terms energy: -97.078412 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -237.034105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.034105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.687284 (E_RNA) where: Base-Base interactions energy: -150.540 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.830 local terms energy: -88.317448 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -16.485 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: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -242.195902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.195902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.195902 (E_RNA) where: Base-Base interactions energy: -145.335 where: short stacking energy: -73.508 Base-Backbone interact. energy: -0.189 local terms energy: -96.671911 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -21.639 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: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -210.757179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.757179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.758033 (E_RNA) where: Base-Base interactions energy: -133.216 where: short stacking energy: -68.431 Base-Backbone interact. energy: -0.061 local terms energy: -77.481662 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -213.505312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.505312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.521045 (E_RNA) where: Base-Base interactions energy: -131.498 where: short stacking energy: -65.117 Base-Backbone interact. energy: -0.086 local terms energy: -81.937021 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -13.951 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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -174.343864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.343864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.580947 (E_RNA) where: Base-Base interactions energy: -106.399 where: short stacking energy: -57.139 Base-Backbone interact. energy: -1.811 local terms energy: -67.370999 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -196.527285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.527285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.611363 (E_RNA) where: Base-Base interactions energy: -120.560 where: short stacking energy: -69.567 Base-Backbone interact. energy: 0.261 local terms energy: -76.312813 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -11.442 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: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -175.134679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.134679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.292469 (E_RNA) where: Base-Base interactions energy: -112.035 where: short stacking energy: -51.038 Base-Backbone interact. energy: -0.215 local terms energy: -63.042733 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -9.029 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -170.148310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.148310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.257989 (E_RNA) where: Base-Base interactions energy: -106.655 where: short stacking energy: -46.374 Base-Backbone interact. energy: -0.541 local terms energy: -63.062560 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -262.432869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.432869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.602217 (E_RNA) where: Base-Base interactions energy: -160.821 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.360 local terms energy: -101.421553 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -22.039 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -281.803626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.803626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.982235 (E_RNA) where: Base-Base interactions energy: -183.731 where: short stacking energy: -95.742 Base-Backbone interact. energy: -0.143 local terms energy: -98.108496 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -23.092 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: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -282.878691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.878691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.912878 (E_RNA) where: Base-Base interactions energy: -180.439 where: short stacking energy: -97.720 Base-Backbone interact. energy: 0.348 local terms energy: -102.821941 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -27.711 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -241.778156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.778156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.440192 (E_RNA) where: Base-Base interactions energy: -141.053 where: short stacking energy: -81.489 Base-Backbone interact. energy: -0.407 local terms energy: -101.980295 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -23.996 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -213.721592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.721592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.721592 (E_RNA) where: Base-Base interactions energy: -132.162 where: short stacking energy: -58.819 Base-Backbone interact. energy: -0.250 local terms energy: -81.309687 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -212.813787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.813787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.716472 (E_RNA) where: Base-Base interactions energy: -130.464 where: short stacking energy: -76.750 Base-Backbone interact. energy: 2.887 local terms energy: -87.139347 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -17.871 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: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -198.357617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.357617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.551857 (E_RNA) where: Base-Base interactions energy: -125.389 where: short stacking energy: -67.394 Base-Backbone interact. energy: 0.496 local terms energy: -73.658223 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -9.961 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: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -175.351017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.351017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.556802 (E_RNA) where: Base-Base interactions energy: -103.216 where: short stacking energy: -55.202 Base-Backbone interact. energy: -0.338 local terms energy: -72.002419 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -10.783 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -172.039431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.039431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.586880 (E_RNA) where: Base-Base interactions energy: -97.865 where: short stacking energy: -51.135 Base-Backbone interact. energy: -0.245 local terms energy: -76.476804 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -7.392 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: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -161.158724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.158724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.159243 (E_RNA) where: Base-Base interactions energy: -98.657 where: short stacking energy: -42.679 Base-Backbone interact. energy: 1.448 local terms energy: -63.950555 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -0.456 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: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -274.327461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.327461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.327461 (E_RNA) where: Base-Base interactions energy: -173.504 where: short stacking energy: -89.464 Base-Backbone interact. energy: -1.020 local terms energy: -99.803447 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -287.970982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.970982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.019508 (E_RNA) where: Base-Base interactions energy: -185.907 where: short stacking energy: -105.145 Base-Backbone interact. energy: 0.054 local terms energy: -102.165852 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -265.818753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.818753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.838689 (E_RNA) where: Base-Base interactions energy: -173.417 where: short stacking energy: -88.785 Base-Backbone interact. energy: 1.246 local terms energy: -93.667581 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -247.643824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.643824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.923228 (E_RNA) where: Base-Base interactions energy: -149.903 where: short stacking energy: -90.073 Base-Backbone interact. energy: -0.450 local terms energy: -99.569534 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 2.279 (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: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -227.002680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.002680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.124094 (E_RNA) where: Base-Base interactions energy: -138.753 where: short stacking energy: -78.946 Base-Backbone interact. energy: 1.898 local terms energy: -90.269032 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -208.553375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.553375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.872844 (E_RNA) where: Base-Base interactions energy: -129.364 where: short stacking energy: -70.980 Base-Backbone interact. energy: -0.213 local terms energy: -81.295282 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -201.535200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.535200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.594176 (E_RNA) where: Base-Base interactions energy: -120.720 where: short stacking energy: -55.214 Base-Backbone interact. energy: -0.951 local terms energy: -79.922673 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -195.745199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.745199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.190462 (E_RNA) where: Base-Base interactions energy: -120.063 where: short stacking energy: -70.209 Base-Backbone interact. energy: 1.064 local terms energy: -78.191019 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -14.541 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: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -165.159671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.159671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.167978 (E_RNA) where: Base-Base interactions energy: -92.592 where: short stacking energy: -46.468 Base-Backbone interact. energy: -0.579 local terms energy: -71.996350 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -169.629819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.629819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.629819 (E_RNA) where: Base-Base interactions energy: -98.769 where: short stacking energy: -58.480 Base-Backbone interact. energy: -0.073 local terms energy: -70.787881 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -281.397905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.397905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.405752 (E_RNA) where: Base-Base interactions energy: -180.392 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.436 local terms energy: -100.577603 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -21.991 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: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -268.068796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.068796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.104056 (E_RNA) where: Base-Base interactions energy: -170.057 where: short stacking energy: -89.519 Base-Backbone interact. energy: -0.168 local terms energy: -97.879241 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -21.180 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -268.079267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.079267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.112418 (E_RNA) where: Base-Base interactions energy: -171.729 where: short stacking energy: -78.930 Base-Backbone interact. energy: 0.208 local terms energy: -96.591519 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -230.397207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.397207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.737921 (E_RNA) where: Base-Base interactions energy: -146.476 where: short stacking energy: -91.128 Base-Backbone interact. energy: -0.473 local terms energy: -85.788704 where: bonds (distance) C4'-P energy: -10.544 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -22.528 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: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -241.482205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.482205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.600003 (E_RNA) where: Base-Base interactions energy: -143.167 where: short stacking energy: -77.022 Base-Backbone interact. energy: -0.020 local terms energy: -98.413054 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -20.785 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -198.315349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.315349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.327504 (E_RNA) where: Base-Base interactions energy: -109.321 where: short stacking energy: -66.537 Base-Backbone interact. energy: -0.067 local terms energy: -88.939719 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -15.395 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -181.450701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.450701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.710767 (E_RNA) where: Base-Base interactions energy: -104.519 where: short stacking energy: -51.331 Base-Backbone interact. energy: 0.314 local terms energy: -79.504927 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -10.800 Dist. restrs. and SS energy: 2.260 (S_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: 186 Temperature: 1.250000 Total energy: -188.733107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.733107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.882746 (E_RNA) where: Base-Base interactions energy: -124.965 where: short stacking energy: -65.492 Base-Backbone interact. energy: 1.135 local terms energy: -65.053020 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -153.845451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.845451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.845451 (E_RNA) where: Base-Base interactions energy: -89.976 where: short stacking energy: -48.163 Base-Backbone interact. energy: -0.007 local terms energy: -63.862441 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -157.610080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.610080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.650035 (E_RNA) where: Base-Base interactions energy: -93.114 where: short stacking energy: -44.453 Base-Backbone interact. energy: -0.646 local terms energy: -63.889427 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -1.215 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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -290.339749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.339749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.339749 (E_RNA) where: Base-Base interactions energy: -188.799 where: short stacking energy: -84.728 Base-Backbone interact. energy: -0.984 local terms energy: -100.556294 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -272.266094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.266094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.368459 (E_RNA) where: Base-Base interactions energy: -174.330 where: short stacking energy: -89.984 Base-Backbone interact. energy: -0.197 local terms energy: -97.841837 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -280.639847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.639847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.679089 (E_RNA) where: Base-Base interactions energy: -181.594 where: short stacking energy: -84.488 Base-Backbone interact. energy: -0.857 local terms energy: -98.228739 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -258.942759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.942759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.062062 (E_RNA) where: Base-Base interactions energy: -157.570 where: short stacking energy: -84.279 Base-Backbone interact. energy: -0.069 local terms energy: -101.423049 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -235.442751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.442751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.236758 (E_RNA) where: Base-Base interactions energy: -149.917 where: short stacking energy: -83.788 Base-Backbone interact. energy: -0.109 local terms energy: -87.210742 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -192.699282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.699282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.389459 (E_RNA) where: Base-Base interactions energy: -114.194 where: short stacking energy: -60.082 Base-Backbone interact. energy: -0.029 local terms energy: -80.165665 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -191.065169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.065169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.067955 (E_RNA) where: Base-Base interactions energy: -117.919 where: short stacking energy: -70.796 Base-Backbone interact. energy: -0.237 local terms energy: -72.911901 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -13.896 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: 187 Temperature: 1.250000 Total energy: -183.534577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.534577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.556646 (E_RNA) where: Base-Base interactions energy: -109.932 where: short stacking energy: -47.834 Base-Backbone interact. energy: -0.279 local terms energy: -73.346245 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -6.458 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: 187 Temperature: 1.300000 Total energy: -174.399350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.399350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.507394 (E_RNA) where: Base-Base interactions energy: -107.234 where: short stacking energy: -47.133 Base-Backbone interact. energy: -0.207 local terms energy: -67.066158 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -163.707514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.707514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.064809 (E_RNA) where: Base-Base interactions energy: -86.664 where: short stacking energy: -50.092 Base-Backbone interact. energy: -0.004 local terms energy: -77.396435 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -20.803 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -271.972072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.972072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.972072 (E_RNA) where: Base-Base interactions energy: -172.159 where: short stacking energy: -98.534 Base-Backbone interact. energy: -0.387 local terms energy: -99.426084 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -257.786424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.786424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.809335 (E_RNA) where: Base-Base interactions energy: -167.930 where: short stacking energy: -77.467 Base-Backbone interact. energy: -0.204 local terms energy: -89.675382 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -18.783 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -263.221573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.221573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.221573 (E_RNA) where: Base-Base interactions energy: -166.395 where: short stacking energy: -80.003 Base-Backbone interact. energy: -0.121 local terms energy: -96.705610 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -237.894351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.894351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.021821 (E_RNA) where: Base-Base interactions energy: -150.005 where: short stacking energy: -79.875 Base-Backbone interact. energy: -0.760 local terms energy: -87.256410 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -20.231 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: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -237.151665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.151665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.452090 (E_RNA) where: Base-Base interactions energy: -149.228 where: short stacking energy: -93.736 Base-Backbone interact. energy: -0.327 local terms energy: -88.897850 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -24.348 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: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -217.340970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.340970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.344104 (E_RNA) where: Base-Base interactions energy: -139.732 where: short stacking energy: -74.284 Base-Backbone interact. energy: -0.198 local terms energy: -77.413986 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -194.828405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.828405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.270507 (E_RNA) where: Base-Base interactions energy: -116.493 where: short stacking energy: -71.337 Base-Backbone interact. energy: -0.056 local terms energy: -79.721466 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -16.301 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -171.293347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.293347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.431317 (E_RNA) where: Base-Base interactions energy: -92.417 where: short stacking energy: -59.084 Base-Backbone interact. energy: -0.194 local terms energy: -78.820216 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -11.240 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -175.968622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.968622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.820965 (E_RNA) where: Base-Base interactions energy: -109.990 where: short stacking energy: -49.344 Base-Backbone interact. energy: -0.168 local terms energy: -66.662437 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -3.930 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -158.180327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.180327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.365092 (E_RNA) where: Base-Base interactions energy: -96.586 where: short stacking energy: -60.376 Base-Backbone interact. energy: -0.342 local terms energy: -61.436532 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -9.827 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: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -265.310278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.310278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.348801 (E_RNA) where: Base-Base interactions energy: -174.048 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.054 local terms energy: -91.246863 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -287.155744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.155744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.196933 (E_RNA) where: Base-Base interactions energy: -187.122 where: short stacking energy: -98.261 Base-Backbone interact. energy: -0.190 local terms energy: -99.884387 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -270.233161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.233161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.279509 (E_RNA) where: Base-Base interactions energy: -167.167 where: short stacking energy: -81.058 Base-Backbone interact. energy: 0.451 local terms energy: -103.563996 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -229.818697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.818697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.818697 (E_RNA) where: Base-Base interactions energy: -133.123 where: short stacking energy: -76.109 Base-Backbone interact. energy: -0.286 local terms energy: -96.409596 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -13.913 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: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -220.541313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.541313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.680652 (E_RNA) where: Base-Base interactions energy: -134.014 where: short stacking energy: -63.109 Base-Backbone interact. energy: -0.423 local terms energy: -86.243475 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -9.393 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: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -207.620748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.620748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.620748 (E_RNA) where: Base-Base interactions energy: -118.197 where: short stacking energy: -71.219 Base-Backbone interact. energy: -0.185 local terms energy: -89.239210 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -12.141 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -177.374664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.374664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.394061 (E_RNA) where: Base-Base interactions energy: -110.000 where: short stacking energy: -47.233 Base-Backbone interact. energy: -0.424 local terms energy: -67.969387 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -185.393940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.393940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.649914 (E_RNA) where: Base-Base interactions energy: -108.322 where: short stacking energy: -55.771 Base-Backbone interact. energy: -0.544 local terms energy: -78.784499 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -170.304634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.304634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.304634 (E_RNA) where: Base-Base interactions energy: -87.626 where: short stacking energy: -48.013 Base-Backbone interact. energy: -0.083 local terms energy: -82.595651 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -6.133 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: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -158.272706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.272706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.645322 (E_RNA) where: Base-Base interactions energy: -83.690 where: short stacking energy: -43.383 Base-Backbone interact. energy: 0.232 local terms energy: -75.186961 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -301.252006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.252006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.252006 (E_RNA) where: Base-Base interactions energy: -194.423 where: short stacking energy: -103.336 Base-Backbone interact. energy: -0.151 local terms energy: -106.677630 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -26.758 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: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -258.244976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.244976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.244976 (E_RNA) where: Base-Base interactions energy: -154.062 where: short stacking energy: -92.402 Base-Backbone interact. energy: -0.025 local terms energy: -104.157411 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -258.656793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.656793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.656793 (E_RNA) where: Base-Base interactions energy: -159.354 where: short stacking energy: -70.592 Base-Backbone interact. energy: -0.608 local terms energy: -98.695147 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -207.657453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.657453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.948036 (E_RNA) where: Base-Base interactions energy: -123.343 where: short stacking energy: -67.648 Base-Backbone interact. energy: -0.424 local terms energy: -84.181405 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -241.962795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.962795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.962795 (E_RNA) where: Base-Base interactions energy: -151.011 where: short stacking energy: -81.836 Base-Backbone interact. energy: -0.620 local terms energy: -90.331449 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -202.377789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.377789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.429422 (E_RNA) where: Base-Base interactions energy: -118.089 where: short stacking energy: -55.884 Base-Backbone interact. energy: -0.071 local terms energy: -84.269615 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -8.374 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: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -213.098326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.098326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.640541 (E_RNA) where: Base-Base interactions energy: -142.339 where: short stacking energy: -70.074 Base-Backbone interact. energy: -0.185 local terms energy: -72.116735 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -16.838 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: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -200.553627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.553627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.030116 (E_RNA) where: Base-Base interactions energy: -120.764 where: short stacking energy: -55.754 Base-Backbone interact. energy: 0.089 local terms energy: -82.355095 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -194.216994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.216994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.351146 (E_RNA) where: Base-Base interactions energy: -116.311 where: short stacking energy: -57.341 Base-Backbone interact. energy: -0.059 local terms energy: -77.981318 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -169.208970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.208970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.281014 (E_RNA) where: Base-Base interactions energy: -97.214 where: short stacking energy: -42.714 Base-Backbone interact. energy: 0.288 local terms energy: -72.354631 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -4.586 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: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -288.693331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.693331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.693331 (E_RNA) where: Base-Base interactions energy: -183.692 where: short stacking energy: -92.527 Base-Backbone interact. energy: 0.437 local terms energy: -105.438104 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -263.930660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.930660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.010549 (E_RNA) where: Base-Base interactions energy: -170.617 where: short stacking energy: -98.272 Base-Backbone interact. energy: 2.218 local terms energy: -95.612068 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -272.622482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.622482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.696250 (E_RNA) where: Base-Base interactions energy: -181.586 where: short stacking energy: -91.250 Base-Backbone interact. energy: 0.759 local terms energy: -91.869376 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -20.733 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -224.484478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.484478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.768302 (E_RNA) where: Base-Base interactions energy: -133.040 where: short stacking energy: -78.626 Base-Backbone interact. energy: -0.074 local terms energy: -91.653674 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -185.250237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.250237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.517526 (E_RNA) where: Base-Base interactions energy: -103.463 where: short stacking energy: -63.061 Base-Backbone interact. energy: 0.101 local terms energy: -82.155820 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -11.835 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: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -193.164606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.164606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.860116 (E_RNA) where: Base-Base interactions energy: -117.656 where: short stacking energy: -55.455 Base-Backbone interact. energy: 0.411 local terms energy: -77.614426 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -4.343 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -178.976567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.976567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.035262 (E_RNA) where: Base-Base interactions energy: -103.173 where: short stacking energy: -47.181 Base-Backbone interact. energy: -0.178 local terms energy: -75.684240 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -179.106803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.106803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.309068 (E_RNA) where: Base-Base interactions energy: -107.051 where: short stacking energy: -59.003 Base-Backbone interact. energy: -1.914 local terms energy: -73.344773 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -12.136 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -190.076900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.076900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.701883 (E_RNA) where: Base-Base interactions energy: -113.947 where: short stacking energy: -66.599 Base-Backbone interact. energy: 1.548 local terms energy: -79.302707 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -161.800382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.800382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.012466 (E_RNA) where: Base-Base interactions energy: -94.912 where: short stacking energy: -45.910 Base-Backbone interact. energy: -0.096 local terms energy: -69.004306 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -281.158509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.158509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.158509 (E_RNA) where: Base-Base interactions energy: -175.486 where: short stacking energy: -87.938 Base-Backbone interact. energy: 0.552 local terms energy: -106.224048 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -24.339 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: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -262.156506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.156506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.172369 (E_RNA) where: Base-Base interactions energy: -167.077 where: short stacking energy: -97.277 Base-Backbone interact. energy: -0.133 local terms energy: -94.962558 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -23.472 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: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -239.612298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.612298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.615777 (E_RNA) where: Base-Base interactions energy: -142.880 where: short stacking energy: -75.080 Base-Backbone interact. energy: -0.153 local terms energy: -96.582832 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -20.061 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: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -252.892956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.892956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.962612 (E_RNA) where: Base-Base interactions energy: -166.833 where: short stacking energy: -70.259 Base-Backbone interact. energy: -1.075 local terms energy: -85.054067 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -13.824 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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -213.498564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.498564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.143164 (E_RNA) where: Base-Base interactions energy: -128.324 where: short stacking energy: -66.102 Base-Backbone interact. energy: -0.033 local terms energy: -87.785929 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 2.645 (S_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: 192 Temperature: 1.150000 Total energy: -186.311747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.311747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.333825 (E_RNA) where: Base-Base interactions energy: -109.019 where: short stacking energy: -66.150 Base-Backbone interact. energy: -0.455 local terms energy: -76.860157 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -10.856 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: 192 Temperature: 1.200000 Total energy: -181.318950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.318950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.958406 (E_RNA) where: Base-Base interactions energy: -119.923 where: short stacking energy: -59.136 Base-Backbone interact. energy: 0.733 local terms energy: -63.768511 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -184.210796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.210796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.298052 (E_RNA) where: Base-Base interactions energy: -108.388 where: short stacking energy: -58.422 Base-Backbone interact. energy: -0.222 local terms energy: -75.688316 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -171.175566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.175566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.866017 (E_RNA) where: Base-Base interactions energy: -107.947 where: short stacking energy: -53.310 Base-Backbone interact. energy: 1.061 local terms energy: -66.979709 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -167.633089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.633089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.423324 (E_RNA) where: Base-Base interactions energy: -97.996 where: short stacking energy: -46.207 Base-Backbone interact. energy: -0.100 local terms energy: -71.326633 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -6.448 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -300.194227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.194227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.277575 (E_RNA) where: Base-Base interactions energy: -193.151 where: short stacking energy: -101.356 Base-Backbone interact. energy: -0.427 local terms energy: -106.699659 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -267.172562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.172562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.172562 (E_RNA) where: Base-Base interactions energy: -164.946 where: short stacking energy: -91.000 Base-Backbone interact. energy: -0.022 local terms energy: -102.204254 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -249.100579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.100579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.118043 (E_RNA) where: Base-Base interactions energy: -154.513 where: short stacking energy: -93.083 Base-Backbone interact. energy: -0.331 local terms energy: -94.274453 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -22.459 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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -251.036205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.036205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.036205 (E_RNA) where: Base-Base interactions energy: -162.553 where: short stacking energy: -81.992 Base-Backbone interact. energy: 0.548 local terms energy: -89.031609 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -24.310 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: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -209.149599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.149599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.470149 (E_RNA) where: Base-Base interactions energy: -133.549 where: short stacking energy: -60.192 Base-Backbone interact. energy: 0.064 local terms energy: -77.985146 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -206.487586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.487586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.627759 (E_RNA) where: Base-Base interactions energy: -130.957 where: short stacking energy: -65.016 Base-Backbone interact. energy: -0.412 local terms energy: -75.258251 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -10.574 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: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -178.542172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.542172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.746169 (E_RNA) where: Base-Base interactions energy: -105.922 where: short stacking energy: -58.707 Base-Backbone interact. energy: -0.744 local terms energy: -72.080098 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -8.529 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: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -187.845334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.845334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.853997 (E_RNA) where: Base-Base interactions energy: -110.240 where: short stacking energy: -62.609 Base-Backbone interact. energy: -0.446 local terms energy: -77.167270 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -9.251 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: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -160.027782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.027782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.078158 (E_RNA) where: Base-Base interactions energy: -87.872 where: short stacking energy: -43.533 Base-Backbone interact. energy: -0.070 local terms energy: -72.136385 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -3.235 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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -174.807193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.807193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.198170 (E_RNA) where: Base-Base interactions energy: -101.799 where: short stacking energy: -52.619 Base-Backbone interact. energy: 0.936 local terms energy: -75.334827 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -291.084453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.084453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.321174 (E_RNA) where: Base-Base interactions energy: -196.970 where: short stacking energy: -96.895 Base-Backbone interact. energy: 3.076 local terms energy: -97.427257 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -273.240425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.240425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.251571 (E_RNA) where: Base-Base interactions energy: -181.811 where: short stacking energy: -88.986 Base-Backbone interact. energy: -0.162 local terms energy: -91.278126 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -236.504771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.504771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.504771 (E_RNA) where: Base-Base interactions energy: -144.834 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.137 local terms energy: -91.534567 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -18.218 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: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -236.617701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.617701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.804825 (E_RNA) where: Base-Base interactions energy: -140.597 where: short stacking energy: -82.062 Base-Backbone interact. energy: -1.389 local terms energy: -94.819359 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -22.074 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: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -204.570870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.570870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.597431 (E_RNA) where: Base-Base interactions energy: -123.300 where: short stacking energy: -65.948 Base-Backbone interact. energy: -1.333 local terms energy: -79.965117 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -221.922216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.922216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.946027 (E_RNA) where: Base-Base interactions energy: -139.938 where: short stacking energy: -78.197 Base-Backbone interact. energy: 0.246 local terms energy: -82.253974 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -191.603045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.603045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.167905 (E_RNA) where: Base-Base interactions energy: -119.662 where: short stacking energy: -58.705 Base-Backbone interact. energy: -0.765 local terms energy: -72.741065 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -11.455 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -184.582143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.582143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.582143 (E_RNA) where: Base-Base interactions energy: -108.457 where: short stacking energy: -63.212 Base-Backbone interact. energy: -0.006 local terms energy: -76.119421 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -12.579 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: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -163.889946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.889946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.889946 (E_RNA) where: Base-Base interactions energy: -92.456 where: short stacking energy: -49.707 Base-Backbone interact. energy: -0.170 local terms energy: -71.263579 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -6.666 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: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -161.900570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.900570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.956848 (E_RNA) where: Base-Base interactions energy: -94.946 where: short stacking energy: -54.131 Base-Backbone interact. energy: -0.123 local terms energy: -66.887419 where: bonds (distance) C4'-P energy: -7.925 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -295.935410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.935410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.019419 (E_RNA) where: Base-Base interactions energy: -184.645 where: short stacking energy: -102.727 Base-Backbone interact. energy: -0.531 local terms energy: -110.843677 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -254.656827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.656827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.656827 (E_RNA) where: Base-Base interactions energy: -155.932 where: short stacking energy: -94.931 Base-Backbone interact. energy: -0.079 local terms energy: -98.645632 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -255.683319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.683319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.721208 (E_RNA) where: Base-Base interactions energy: -165.176 where: short stacking energy: -80.604 Base-Backbone interact. energy: -1.086 local terms energy: -89.459125 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -19.102 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -209.947524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.947524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.010294 (E_RNA) where: Base-Base interactions energy: -134.713 where: short stacking energy: -79.480 Base-Backbone interact. energy: -0.050 local terms energy: -75.247390 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -13.384 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: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -208.762971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.762971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.824881 (E_RNA) where: Base-Base interactions energy: -119.526 where: short stacking energy: -66.914 Base-Backbone interact. energy: 2.471 local terms energy: -91.770207 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -15.987 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: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -209.198868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.198868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.571757 (E_RNA) where: Base-Base interactions energy: -133.988 where: short stacking energy: -66.449 Base-Backbone interact. energy: -0.511 local terms energy: -77.072868 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -190.263136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.263136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.307225 (E_RNA) where: Base-Base interactions energy: -119.019 where: short stacking energy: -51.929 Base-Backbone interact. energy: 0.596 local terms energy: -71.884576 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -4.452 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: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -180.809821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.809821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.924340 (E_RNA) where: Base-Base interactions energy: -101.280 where: short stacking energy: -56.009 Base-Backbone interact. energy: -0.492 local terms energy: -79.152000 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -13.432 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: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -176.581120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.581120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.647727 (E_RNA) where: Base-Base interactions energy: -103.464 where: short stacking energy: -45.475 Base-Backbone interact. energy: -0.287 local terms energy: -72.897052 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -154.036328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.036328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.164618 (E_RNA) where: Base-Base interactions energy: -92.317 where: short stacking energy: -50.850 Base-Backbone interact. energy: -0.121 local terms energy: -61.727204 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -281.783994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.783994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.885642 (E_RNA) where: Base-Base interactions energy: -183.879 where: short stacking energy: -92.142 Base-Backbone interact. energy: 0.585 local terms energy: -98.591429 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -20.334 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: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -253.547208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.547208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.547208 (E_RNA) where: Base-Base interactions energy: -153.260 where: short stacking energy: -92.719 Base-Backbone interact. energy: -0.128 local terms energy: -100.159523 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -24.678 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -266.387970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.387970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.387970 (E_RNA) where: Base-Base interactions energy: -165.496 where: short stacking energy: -79.076 Base-Backbone interact. energy: -0.233 local terms energy: -100.659007 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -214.939649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.939649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.978456 (E_RNA) where: Base-Base interactions energy: -122.019 where: short stacking energy: -69.395 Base-Backbone interact. energy: -0.310 local terms energy: -92.648836 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -16.141 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: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -233.227670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.227670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.368276 (E_RNA) where: Base-Base interactions energy: -146.679 where: short stacking energy: -83.910 Base-Backbone interact. energy: -0.289 local terms energy: -88.400215 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -20.812 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: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -234.043994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.043994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.043994 (E_RNA) where: Base-Base interactions energy: -143.704 where: short stacking energy: -79.188 Base-Backbone interact. energy: -0.326 local terms energy: -90.013869 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -195.509290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.509290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.531849 (E_RNA) where: Base-Base interactions energy: -111.089 where: short stacking energy: -68.293 Base-Backbone interact. energy: 3.013 local terms energy: -87.455429 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -172.430004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.430004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.528198 (E_RNA) where: Base-Base interactions energy: -96.115 where: short stacking energy: -47.197 Base-Backbone interact. energy: -1.681 local terms energy: -74.731665 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -5.635 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: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -173.135142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.135142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.991107 (E_RNA) where: Base-Base interactions energy: -100.992 where: short stacking energy: -50.615 Base-Backbone interact. energy: -1.326 local terms energy: -72.673162 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -164.362878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.362878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.362878 (E_RNA) where: Base-Base interactions energy: -101.175 where: short stacking energy: -58.138 Base-Backbone interact. energy: 0.200 local terms energy: -63.388004 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -303.013209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.013209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.112562 (E_RNA) where: Base-Base interactions energy: -195.360 where: short stacking energy: -98.886 Base-Backbone interact. energy: -0.313 local terms energy: -107.438961 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -29.578 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: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -277.066955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.066955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.611659 (E_RNA) where: Base-Base interactions energy: -173.421 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.056 local terms energy: -104.134634 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -247.720376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.720376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.813531 (E_RNA) where: Base-Base interactions energy: -147.709 where: short stacking energy: -88.070 Base-Backbone interact. energy: -0.008 local terms energy: -100.097191 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -23.121 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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -229.439140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.439140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.705315 (E_RNA) where: Base-Base interactions energy: -131.465 where: short stacking energy: -86.845 Base-Backbone interact. energy: -0.020 local terms energy: -99.220118 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -22.747 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: 197 Temperature: 1.100000 Total energy: -212.940743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.940743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.015472 (E_RNA) where: Base-Base interactions energy: -120.914 where: short stacking energy: -63.960 Base-Backbone interact. energy: -0.276 local terms energy: -91.825794 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -12.136 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: 197 Temperature: 1.150000 Total energy: -216.508667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.508667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.715050 (E_RNA) where: Base-Base interactions energy: -139.904 where: short stacking energy: -74.505 Base-Backbone interact. energy: 0.720 local terms energy: -77.531322 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -11.324 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: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -203.203686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.203686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.215424 (E_RNA) where: Base-Base interactions energy: -128.572 where: short stacking energy: -70.568 Base-Backbone interact. energy: -0.526 local terms energy: -74.117668 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -9.250 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: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -179.166295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.166295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.153117 (E_RNA) where: Base-Base interactions energy: -115.198 where: short stacking energy: -61.381 Base-Backbone interact. energy: -0.625 local terms energy: -65.329878 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -2.688 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -172.799179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.799179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.627697 (E_RNA) where: Base-Base interactions energy: -95.894 where: short stacking energy: -48.313 Base-Backbone interact. energy: -0.111 local terms energy: -78.622492 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -185.644886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.644886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.668143 (E_RNA) where: Base-Base interactions energy: -110.908 where: short stacking energy: -54.491 Base-Backbone interact. energy: 0.021 local terms energy: -74.781172 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -11.777 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -304.442666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.442666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.529071 (E_RNA) where: Base-Base interactions energy: -197.471 where: short stacking energy: -98.669 Base-Backbone interact. energy: -0.170 local terms energy: -106.888746 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -26.482 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -275.005066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.005066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.300074 (E_RNA) where: Base-Base interactions energy: -165.613 where: short stacking energy: -94.724 Base-Backbone interact. energy: -0.297 local terms energy: -109.389504 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -254.382530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.382530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.382530 (E_RNA) where: Base-Base interactions energy: -159.968 where: short stacking energy: -90.968 Base-Backbone interact. energy: -0.048 local terms energy: -94.367433 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -229.970953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.970953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.010732 (E_RNA) where: Base-Base interactions energy: -145.163 where: short stacking energy: -89.660 Base-Backbone interact. energy: -0.198 local terms energy: -84.649271 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -18.508 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: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -225.188171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.188171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.298361 (E_RNA) where: Base-Base interactions energy: -136.180 where: short stacking energy: -73.977 Base-Backbone interact. energy: -0.007 local terms energy: -89.111348 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -18.018 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -223.164995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.164995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.333498 (E_RNA) where: Base-Base interactions energy: -131.991 where: short stacking energy: -74.000 Base-Backbone interact. energy: -0.170 local terms energy: -91.172354 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -17.329 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -217.746120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.746120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.855141 (E_RNA) where: Base-Base interactions energy: -130.145 where: short stacking energy: -68.742 Base-Backbone interact. energy: -0.524 local terms energy: -87.186487 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -161.734026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.734026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.257247 (E_RNA) where: Base-Base interactions energy: -96.229 where: short stacking energy: -49.980 Base-Backbone interact. energy: -0.591 local terms energy: -66.436821 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: 2.853 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: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -177.362605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.362605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.916223 (E_RNA) where: Base-Base interactions energy: -107.375 where: short stacking energy: -48.857 Base-Backbone interact. energy: -0.207 local terms energy: -72.334409 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -173.310689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.310689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.310689 (E_RNA) where: Base-Base interactions energy: -101.294 where: short stacking energy: -57.924 Base-Backbone interact. energy: -0.446 local terms energy: -71.570196 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -305.546405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.546405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.585461 (E_RNA) where: Base-Base interactions energy: -199.791 where: short stacking energy: -101.323 Base-Backbone interact. energy: -0.300 local terms energy: -105.493937 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -265.526274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.526274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.585511 (E_RNA) where: Base-Base interactions energy: -168.511 where: short stacking energy: -91.582 Base-Backbone interact. energy: -0.377 local terms energy: -96.697826 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -24.444 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -249.179518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.179518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.186585 (E_RNA) where: Base-Base interactions energy: -155.879 where: short stacking energy: -89.351 Base-Backbone interact. energy: -0.434 local terms energy: -92.873885 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -17.888 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: 199 Temperature: 1.050000 Total energy: -255.352721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.352721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.352721 (E_RNA) where: Base-Base interactions energy: -164.990 where: short stacking energy: -75.304 Base-Backbone interact. energy: -0.595 local terms energy: -89.767442 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -235.533231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.533231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.535089 (E_RNA) where: Base-Base interactions energy: -139.038 where: short stacking energy: -79.958 Base-Backbone interact. energy: -0.189 local terms energy: -96.308022 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -210.802034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.802034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.802034 (E_RNA) where: Base-Base interactions energy: -131.935 where: short stacking energy: -70.781 Base-Backbone interact. energy: -0.698 local terms energy: -78.169080 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -13.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -210.837091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.837091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.837091 (E_RNA) where: Base-Base interactions energy: -128.633 where: short stacking energy: -57.861 Base-Backbone interact. energy: -0.011 local terms energy: -82.193390 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -14.994 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: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -192.333346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.333346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.097881 (E_RNA) where: Base-Base interactions energy: -110.755 where: short stacking energy: -59.667 Base-Backbone interact. energy: -0.023 local terms energy: -83.320024 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -12.863 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -162.027343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.027343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.107680 (E_RNA) where: Base-Base interactions energy: -89.627 where: short stacking energy: -45.612 Base-Backbone interact. energy: -0.177 local terms energy: -72.303825 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -167.796390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.796390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.536789 (E_RNA) where: Base-Base interactions energy: -104.611 where: short stacking energy: -56.096 Base-Backbone interact. energy: 0.885 local terms energy: -65.810780 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -7.043 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: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -303.805261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.805261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.827855 (E_RNA) where: Base-Base interactions energy: -202.017 where: short stacking energy: -91.817 Base-Backbone interact. energy: -0.025 local terms energy: -101.786169 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -22.284 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: 200 Temperature: 0.950000 Total energy: -274.921439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.921439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.921439 (E_RNA) where: Base-Base interactions energy: -172.876 where: short stacking energy: -95.498 Base-Backbone interact. energy: -1.250 local terms energy: -100.795482 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -264.836983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.836983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.855774 (E_RNA) where: Base-Base interactions energy: -162.996 where: short stacking energy: -81.485 Base-Backbone interact. energy: -0.205 local terms energy: -101.655072 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -25.196 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: 200 Temperature: 1.050000 Total energy: -249.417717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.417717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.417717 (E_RNA) where: Base-Base interactions energy: -147.521 where: short stacking energy: -87.651 Base-Backbone interact. energy: -0.069 local terms energy: -101.828206 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -21.959 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -236.552561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.552561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.552561 (E_RNA) where: Base-Base interactions energy: -144.626 where: short stacking energy: -73.945 Base-Backbone interact. energy: -0.227 local terms energy: -91.699672 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -20.092 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: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -196.806794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.806794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.430926 (E_RNA) where: Base-Base interactions energy: -114.608 where: short stacking energy: -63.850 Base-Backbone interact. energy: -0.017 local terms energy: -83.805776 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -7.876 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: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -172.980052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.980052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.041197 (E_RNA) where: Base-Base interactions energy: -99.742 where: short stacking energy: -43.434 Base-Backbone interact. energy: -0.214 local terms energy: -73.084658 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -4.206 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -194.527805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.527805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.622744 (E_RNA) where: Base-Base interactions energy: -117.905 where: short stacking energy: -57.672 Base-Backbone interact. energy: -0.476 local terms energy: -76.241368 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -9.005 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: 200 Temperature: 1.300000 Total energy: -179.777740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.777740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.193852 (E_RNA) where: Base-Base interactions energy: -108.703 where: short stacking energy: -55.423 Base-Backbone interact. energy: 1.585 local terms energy: -75.075293 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -149.029130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.029130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.265509 (E_RNA) where: Base-Base interactions energy: -84.023 where: short stacking energy: -33.644 Base-Backbone interact. energy: -1.002 local terms energy: -64.240723 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -0.980 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: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -301.495824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.495824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.515773 (E_RNA) where: Base-Base interactions energy: -196.376 where: short stacking energy: -96.626 Base-Backbone interact. energy: -0.047 local terms energy: -105.092507 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -269.679263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.679263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.679263 (E_RNA) where: Base-Base interactions energy: -169.417 where: short stacking energy: -95.309 Base-Backbone interact. energy: -0.303 local terms energy: -99.959662 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -23.872 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: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -256.449966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.449966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.449966 (E_RNA) where: Base-Base interactions energy: -159.330 where: short stacking energy: -87.501 Base-Backbone interact. energy: 0.741 local terms energy: -97.861395 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -18.954 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -256.640309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.640309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.671626 (E_RNA) where: Base-Base interactions energy: -155.601 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.060 local terms energy: -101.009969 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -214.011000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.011000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.011000 (E_RNA) where: Base-Base interactions energy: -131.092 where: short stacking energy: -64.698 Base-Backbone interact. energy: -0.092 local terms energy: -82.827444 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -184.928587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.928587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.879576 (E_RNA) where: Base-Base interactions energy: -118.146 where: short stacking energy: -62.647 Base-Backbone interact. energy: -0.149 local terms energy: -68.584710 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -17.221 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: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -204.635640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.635640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.655172 (E_RNA) where: Base-Base interactions energy: -119.519 where: short stacking energy: -63.003 Base-Backbone interact. energy: -0.371 local terms energy: -84.764721 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -181.723969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.723969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.818489 (E_RNA) where: Base-Base interactions energy: -105.349 where: short stacking energy: -48.295 Base-Backbone interact. energy: 0.675 local terms energy: -79.144753 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -9.952 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: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -207.508407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.508407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.509971 (E_RNA) where: Base-Base interactions energy: -127.208 where: short stacking energy: -65.596 Base-Backbone interact. energy: -0.013 local terms energy: -80.288483 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -155.268202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.268202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.286434 (E_RNA) where: Base-Base interactions energy: -87.169 where: short stacking energy: -49.536 Base-Backbone interact. energy: -0.895 local terms energy: -67.222459 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -5.758 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: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -287.207469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.207469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.207469 (E_RNA) where: Base-Base interactions energy: -184.598 where: short stacking energy: -87.667 Base-Backbone interact. energy: -1.539 local terms energy: -101.070442 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -255.900610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.900610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.901136 (E_RNA) where: Base-Base interactions energy: -158.272 where: short stacking energy: -95.168 Base-Backbone interact. energy: -0.073 local terms energy: -97.556471 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -21.404 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -263.362274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.362274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.477368 (E_RNA) where: Base-Base interactions energy: -162.733 where: short stacking energy: -88.486 Base-Backbone interact. energy: -0.051 local terms energy: -100.693570 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -22.141 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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -233.520433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.520433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.611473 (E_RNA) where: Base-Base interactions energy: -145.649 where: short stacking energy: -72.924 Base-Backbone interact. energy: -0.509 local terms energy: -87.453542 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -18.407 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: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -224.718317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.718317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.823966 (E_RNA) where: Base-Base interactions energy: -128.941 where: short stacking energy: -66.590 Base-Backbone interact. energy: 2.835 local terms energy: -98.717897 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -18.156 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: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -214.684897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.684897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.083978 (E_RNA) where: Base-Base interactions energy: -131.139 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.421 local terms energy: -84.524671 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -20.810 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -185.378635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.378635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.854844 (E_RNA) where: Base-Base interactions energy: -102.976 where: short stacking energy: -53.747 Base-Backbone interact. energy: -0.108 local terms energy: -83.770174 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -11.115 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -13.617 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -186.782651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.782651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.827380 (E_RNA) where: Base-Base interactions energy: -115.081 where: short stacking energy: -51.369 Base-Backbone interact. energy: -0.546 local terms energy: -71.200317 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -173.338422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.338422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.338422 (E_RNA) where: Base-Base interactions energy: -108.301 where: short stacking energy: -46.499 Base-Backbone interact. energy: -0.842 local terms energy: -64.195261 where: bonds (distance) C4'-P energy: -7.848 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -180.932541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.932541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.969993 (E_RNA) where: Base-Base interactions energy: -117.203 where: short stacking energy: -50.361 Base-Backbone interact. energy: -0.380 local terms energy: -63.386356 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -297.625673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.625673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.625673 (E_RNA) where: Base-Base interactions energy: -193.219 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.508 local terms energy: -103.898599 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -297.130716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.130716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.176127 (E_RNA) where: Base-Base interactions energy: -185.934 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.019 local terms energy: -111.223465 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -232.010977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.010977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.096996 (E_RNA) where: Base-Base interactions energy: -142.827 where: short stacking energy: -79.998 Base-Backbone interact. energy: -0.407 local terms energy: -88.862489 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -17.415 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -231.068295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.068295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.231854 (E_RNA) where: Base-Base interactions energy: -142.299 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.176 local terms energy: -88.756841 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -17.532 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: 203 Temperature: 1.100000 Total energy: -212.965125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.965125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.981438 (E_RNA) where: Base-Base interactions energy: -133.231 where: short stacking energy: -73.931 Base-Backbone interact. energy: -0.121 local terms energy: -81.629550 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -216.252174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.252174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.662152 (E_RNA) where: Base-Base interactions energy: -123.841 where: short stacking energy: -71.538 Base-Backbone interact. energy: -0.429 local terms energy: -94.391902 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -183.818398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.818398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.759278 (E_RNA) where: Base-Base interactions energy: -97.110 where: short stacking energy: -56.646 Base-Backbone interact. energy: -0.409 local terms energy: -88.239980 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -181.976330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.976330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.079436 (E_RNA) where: Base-Base interactions energy: -104.691 where: short stacking energy: -56.701 Base-Backbone interact. energy: 1.123 local terms energy: -78.511766 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -9.935 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -184.106565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.106565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.932788 (E_RNA) where: Base-Base interactions energy: -113.805 where: short stacking energy: -46.176 Base-Backbone interact. energy: -0.377 local terms energy: -72.750604 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 2.826 (S_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: 203 Temperature: 1.350000 Total energy: -167.224593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.224593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.451366 (E_RNA) where: Base-Base interactions energy: -104.003 where: short stacking energy: -54.775 Base-Backbone interact. energy: -0.468 local terms energy: -62.980212 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -7.768 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -286.625754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.625754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.625754 (E_RNA) where: Base-Base interactions energy: -181.890 where: short stacking energy: -99.077 Base-Backbone interact. energy: 0.713 local terms energy: -105.448887 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -300.194686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.194686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.230142 (E_RNA) where: Base-Base interactions energy: -198.401 where: short stacking energy: -99.178 Base-Backbone interact. energy: -1.133 local terms energy: -100.696247 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -22.618 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: 204 Temperature: 1.000000 Total energy: -248.853685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.853685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.143551 (E_RNA) where: Base-Base interactions energy: -153.459 where: short stacking energy: -92.409 Base-Backbone interact. energy: -0.020 local terms energy: -95.664612 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -22.247 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: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -257.967035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.967035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.104976 (E_RNA) where: Base-Base interactions energy: -158.619 where: short stacking energy: -92.794 Base-Backbone interact. energy: -0.255 local terms energy: -99.230413 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -240.162706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.162706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.162706 (E_RNA) where: Base-Base interactions energy: -145.435 where: short stacking energy: -83.729 Base-Backbone interact. energy: 0.021 local terms energy: -94.748770 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -22.515 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -200.568535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.568535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.058402 (E_RNA) where: Base-Base interactions energy: -115.594 where: short stacking energy: -51.913 Base-Backbone interact. energy: -0.312 local terms energy: -86.152580 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -10.195 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: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -198.093179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.093179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.139616 (E_RNA) where: Base-Base interactions energy: -123.176 where: short stacking energy: -66.768 Base-Backbone interact. energy: 1.139 local terms energy: -76.102160 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -16.140 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: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -196.401001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.401001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.180044 (E_RNA) where: Base-Base interactions energy: -114.285 where: short stacking energy: -60.845 Base-Backbone interact. energy: -0.112 local terms energy: -83.783576 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -8.051 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -170.304918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.304918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.836801 (E_RNA) where: Base-Base interactions energy: -99.233 where: short stacking energy: -46.940 Base-Backbone interact. energy: -1.486 local terms energy: -70.117903 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -1.236 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: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -168.332942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.332942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.271410 (E_RNA) where: Base-Base interactions energy: -96.691 where: short stacking energy: -57.350 Base-Backbone interact. energy: -0.102 local terms energy: -72.479146 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -10.846 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -289.540340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.540340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.677330 (E_RNA) where: Base-Base interactions energy: -187.899 where: short stacking energy: -98.314 Base-Backbone interact. energy: 0.600 local terms energy: -102.378070 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -24.691 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: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -284.991925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.991925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.991925 (E_RNA) where: Base-Base interactions energy: -184.626 where: short stacking energy: -86.196 Base-Backbone interact. energy: 0.921 local terms energy: -101.287482 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -20.404 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: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -260.507899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.507899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.520098 (E_RNA) where: Base-Base interactions energy: -155.927 where: short stacking energy: -91.697 Base-Backbone interact. energy: -0.011 local terms energy: -104.582256 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -250.039593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.039593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.039593 (E_RNA) where: Base-Base interactions energy: -157.868 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.049 local terms energy: -92.123171 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -226.771690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.771690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.811114 (E_RNA) where: Base-Base interactions energy: -132.539 where: short stacking energy: -71.851 Base-Backbone interact. energy: -0.092 local terms energy: -94.179492 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -22.780 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -218.523524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.523524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.544106 (E_RNA) where: Base-Base interactions energy: -136.701 where: short stacking energy: -77.384 Base-Backbone interact. energy: -1.087 local terms energy: -80.755576 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -14.127 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: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -181.894087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.894087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.195242 (E_RNA) where: Base-Base interactions energy: -101.991 where: short stacking energy: -53.026 Base-Backbone interact. energy: -0.290 local terms energy: -80.913950 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -8.395 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: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -209.478902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.478902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.837791 (E_RNA) where: Base-Base interactions energy: -129.292 where: short stacking energy: -57.981 Base-Backbone interact. energy: -0.701 local terms energy: -79.844750 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -8.019 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: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -176.431105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.431105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.241304 (E_RNA) where: Base-Base interactions energy: -100.835 where: short stacking energy: -54.375 Base-Backbone interact. energy: -0.182 local terms energy: -76.224597 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -12.214 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: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -176.339505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.339505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.471294 (E_RNA) where: Base-Base interactions energy: -102.717 where: short stacking energy: -46.429 Base-Backbone interact. energy: -0.275 local terms energy: -75.479265 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -288.432925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.432925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.432925 (E_RNA) where: Base-Base interactions energy: -193.212 where: short stacking energy: -82.478 Base-Backbone interact. energy: 0.529 local terms energy: -95.749266 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -18.238 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: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -282.290749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.290749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.290749 (E_RNA) where: Base-Base interactions energy: -181.354 where: short stacking energy: -92.641 Base-Backbone interact. energy: 4.659 local terms energy: -105.595734 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -24.811 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -253.858044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.858044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.915376 (E_RNA) where: Base-Base interactions energy: -162.393 where: short stacking energy: -76.226 Base-Backbone interact. energy: -0.949 local terms energy: -90.573392 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -255.820746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.820746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.876893 (E_RNA) where: Base-Base interactions energy: -146.077 where: short stacking energy: -91.650 Base-Backbone interact. energy: -0.074 local terms energy: -109.726280 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -227.643371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.643371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.687540 (E_RNA) where: Base-Base interactions energy: -143.687 where: short stacking energy: -77.421 Base-Backbone interact. energy: -0.099 local terms energy: -83.902013 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -19.611 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -222.815544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.815544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.873239 (E_RNA) where: Base-Base interactions energy: -137.245 where: short stacking energy: -69.322 Base-Backbone interact. energy: -0.477 local terms energy: -85.151513 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -14.840 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: 206 Temperature: 1.200000 Total energy: -208.947509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.947509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.319344 (E_RNA) where: Base-Base interactions energy: -127.821 where: short stacking energy: -57.019 Base-Backbone interact. energy: -0.358 local terms energy: -81.140918 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -11.184 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: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -181.758801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.758801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.929807 (E_RNA) where: Base-Base interactions energy: -109.223 where: short stacking energy: -61.741 Base-Backbone interact. energy: -0.431 local terms energy: -74.275834 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -12.204 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -172.089306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.089306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.401283 (E_RNA) where: Base-Base interactions energy: -109.705 where: short stacking energy: -46.372 Base-Backbone interact. energy: 2.377 local terms energy: -66.073515 where: bonds (distance) C4'-P energy: -10.904 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -174.832776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.832776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.968437 (E_RNA) where: Base-Base interactions energy: -108.090 where: short stacking energy: -66.739 Base-Backbone interact. energy: -0.224 local terms energy: -66.654819 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -304.202157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.202157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.202157 (E_RNA) where: Base-Base interactions energy: -200.361 where: short stacking energy: -99.304 Base-Backbone interact. energy: -0.114 local terms energy: -103.727160 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -266.512998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.512998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.514780 (E_RNA) where: Base-Base interactions energy: -168.377 where: short stacking energy: -89.809 Base-Backbone interact. energy: -0.133 local terms energy: -98.005245 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -22.559 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: 207 Temperature: 1.000000 Total energy: -281.766824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.766824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.778475 (E_RNA) where: Base-Base interactions energy: -178.255 where: short stacking energy: -86.062 Base-Backbone interact. energy: -0.645 local terms energy: -102.877821 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -224.494110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.494110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.595244 (E_RNA) where: Base-Base interactions energy: -141.420 where: short stacking energy: -67.726 Base-Backbone interact. energy: -1.034 local terms energy: -82.141461 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -248.363817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.363817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.430499 (E_RNA) where: Base-Base interactions energy: -152.363 where: short stacking energy: -97.767 Base-Backbone interact. energy: -0.067 local terms energy: -96.000384 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -211.887239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.887239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.976880 (E_RNA) where: Base-Base interactions energy: -127.358 where: short stacking energy: -69.308 Base-Backbone interact. energy: -0.835 local terms energy: -83.784718 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -16.944 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: 207 Temperature: 1.200000 Total energy: -201.497539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.497539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.644814 (E_RNA) where: Base-Base interactions energy: -123.801 where: short stacking energy: -67.064 Base-Backbone interact. energy: -0.034 local terms energy: -79.809216 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -14.585 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: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -175.112809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.112809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.175567 (E_RNA) where: Base-Base interactions energy: -122.348 where: short stacking energy: -57.703 Base-Backbone interact. energy: -0.457 local terms energy: -54.370723 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -174.564106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.564106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.517219 (E_RNA) where: Base-Base interactions energy: -96.235 where: short stacking energy: -43.700 Base-Backbone interact. energy: -0.116 local terms energy: -80.166568 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 1.953 (S_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: 207 Temperature: 1.350000 Total energy: -160.734122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.734122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.757933 (E_RNA) where: Base-Base interactions energy: -92.376 where: short stacking energy: -55.146 Base-Backbone interact. energy: -0.031 local terms energy: -69.351004 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -14.782 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: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -303.510053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.510053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.581707 (E_RNA) where: Base-Base interactions energy: -201.078 where: short stacking energy: -105.034 Base-Backbone interact. energy: -0.256 local terms energy: -102.248202 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -25.240 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -266.184548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.184548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.292485 (E_RNA) where: Base-Base interactions energy: -157.551 where: short stacking energy: -104.023 Base-Backbone interact. energy: -0.097 local terms energy: -108.644067 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -271.071490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.071490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.124228 (E_RNA) where: Base-Base interactions energy: -173.012 where: short stacking energy: -82.787 Base-Backbone interact. energy: 1.048 local terms energy: -99.160041 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -221.993233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.993233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.157533 (E_RNA) where: Base-Base interactions energy: -134.767 where: short stacking energy: -72.886 Base-Backbone interact. energy: -0.094 local terms energy: -87.296830 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -17.977 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -223.202071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.202071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.601251 (E_RNA) where: Base-Base interactions energy: -142.456 where: short stacking energy: -81.195 Base-Backbone interact. energy: -0.922 local terms energy: -80.223382 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -234.302479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.302479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.338766 (E_RNA) where: Base-Base interactions energy: -144.162 where: short stacking energy: -74.537 Base-Backbone interact. energy: -0.620 local terms energy: -89.556755 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -199.423934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.423934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.889734 (E_RNA) where: Base-Base interactions energy: -121.025 where: short stacking energy: -61.160 Base-Backbone interact. energy: -0.120 local terms energy: -79.744767 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -11.496 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: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -179.881973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.881973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.906907 (E_RNA) where: Base-Base interactions energy: -100.486 where: short stacking energy: -59.309 Base-Backbone interact. energy: 0.198 local terms energy: -79.619369 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -13.369 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: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -161.756974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.756974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.988532 (E_RNA) where: Base-Base interactions energy: -96.211 where: short stacking energy: -42.989 Base-Backbone interact. energy: -0.079 local terms energy: -66.698778 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -3.283 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: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -160.611993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.611993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.616006 (E_RNA) where: Base-Base interactions energy: -82.471 where: short stacking energy: -48.905 Base-Backbone interact. energy: -0.334 local terms energy: -77.810353 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -8.376 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: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -294.820939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.820939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.857841 (E_RNA) where: Base-Base interactions energy: -187.622 where: short stacking energy: -95.812 Base-Backbone interact. energy: -0.355 local terms energy: -106.881721 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -271.126017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.126017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.126017 (E_RNA) where: Base-Base interactions energy: -180.874 where: short stacking energy: -94.750 Base-Backbone interact. energy: 0.159 local terms energy: -90.410290 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -268.703781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.703781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.055519 (E_RNA) where: Base-Base interactions energy: -166.939 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.009 local terms energy: -102.107568 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -231.787451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.787451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.278478 (E_RNA) where: Base-Base interactions energy: -144.470 where: short stacking energy: -80.238 Base-Backbone interact. energy: -0.114 local terms energy: -87.694165 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -19.555 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: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -227.548981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.548981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.681764 (E_RNA) where: Base-Base interactions energy: -141.208 where: short stacking energy: -81.620 Base-Backbone interact. energy: -0.117 local terms energy: -86.356766 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -18.464 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: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -207.065204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.065204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.091650 (E_RNA) where: Base-Base interactions energy: -130.259 where: short stacking energy: -72.197 Base-Backbone interact. energy: 0.192 local terms energy: -77.025019 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -191.257203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.257203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.295310 (E_RNA) where: Base-Base interactions energy: -116.244 where: short stacking energy: -57.808 Base-Backbone interact. energy: -0.159 local terms energy: -74.891646 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -10.534 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: 209 Temperature: 1.250000 Total energy: -178.177118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.177118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.199026 (E_RNA) where: Base-Base interactions energy: -108.049 where: short stacking energy: -59.398 Base-Backbone interact. energy: -0.377 local terms energy: -69.773745 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -8.266 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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -176.379803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.379803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.697014 (E_RNA) where: Base-Base interactions energy: -111.803 where: short stacking energy: -63.286 Base-Backbone interact. energy: -0.150 local terms energy: -66.743454 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -168.436770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.436770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.356502 (E_RNA) where: Base-Base interactions energy: -108.725 where: short stacking energy: -58.888 Base-Backbone interact. energy: -0.138 local terms energy: -60.493291 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -3.103 tors. eta vs tors. theta energy: -11.009 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: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -290.127971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.127971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.127971 (E_RNA) where: Base-Base interactions energy: -177.498 where: short stacking energy: -90.100 Base-Backbone interact. energy: -0.395 local terms energy: -112.234352 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -286.090217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.090217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.090217 (E_RNA) where: Base-Base interactions energy: -187.388 where: short stacking energy: -94.994 Base-Backbone interact. energy: -0.216 local terms energy: -98.486698 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -18.555 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: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -247.899314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.899314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.899314 (E_RNA) where: Base-Base interactions energy: -151.791 where: short stacking energy: -81.517 Base-Backbone interact. energy: -0.158 local terms energy: -95.949697 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -230.698810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.698810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.745415 (E_RNA) where: Base-Base interactions energy: -138.301 where: short stacking energy: -77.101 Base-Backbone interact. energy: -0.091 local terms energy: -92.353875 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -219.963158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.963158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.963158 (E_RNA) where: Base-Base interactions energy: -134.015 where: short stacking energy: -70.870 Base-Backbone interact. energy: 0.390 local terms energy: -86.338722 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -224.331354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.331354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.364730 (E_RNA) where: Base-Base interactions energy: -148.157 where: short stacking energy: -70.696 Base-Backbone interact. energy: -0.845 local terms energy: -75.363207 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -19.346 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: 210 Temperature: 1.200000 Total energy: -191.894581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.894581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.918310 (E_RNA) where: Base-Base interactions energy: -124.633 where: short stacking energy: -59.968 Base-Backbone interact. energy: -0.421 local terms energy: -66.864926 where: bonds (distance) C4'-P energy: -8.684 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -185.535065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.535065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.535065 (E_RNA) where: Base-Base interactions energy: -103.342 where: short stacking energy: -60.105 Base-Backbone interact. energy: -0.362 local terms energy: -81.831063 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -16.788 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: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -178.660005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.660005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.693054 (E_RNA) where: Base-Base interactions energy: -103.693 where: short stacking energy: -48.210 Base-Backbone interact. energy: -0.323 local terms energy: -76.677127 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -165.527328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.527328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.535940 (E_RNA) where: Base-Base interactions energy: -101.678 where: short stacking energy: -53.231 Base-Backbone interact. energy: -0.246 local terms energy: -63.612702 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -3.953 tors. eta vs tors. theta energy: -9.585 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: 211 Temperature: 0.900000 Total energy: -289.554185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.554185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.554185 (E_RNA) where: Base-Base interactions energy: -191.138 where: short stacking energy: -97.746 Base-Backbone interact. energy: -0.354 local terms energy: -98.062404 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -278.038545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.038545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.189519 (E_RNA) where: Base-Base interactions energy: -179.559 where: short stacking energy: -89.635 Base-Backbone interact. energy: -1.581 local terms energy: -97.049587 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -23.647 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: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -264.889639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.889639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.889639 (E_RNA) where: Base-Base interactions energy: -154.116 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.014 local terms energy: -110.759671 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -217.975116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.975116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.065692 (E_RNA) where: Base-Base interactions energy: -147.651 where: short stacking energy: -76.688 Base-Backbone interact. energy: 0.648 local terms energy: -71.062338 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -7.626 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -211.737572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.737572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.737572 (E_RNA) where: Base-Base interactions energy: -129.781 where: short stacking energy: -67.525 Base-Backbone interact. energy: -1.135 local terms energy: -80.821720 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -208.625951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.625951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.893752 (E_RNA) where: Base-Base interactions energy: -126.072 where: short stacking energy: -68.945 Base-Backbone interact. energy: 2.561 local terms energy: -85.382588 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -198.023472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.023472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.023821 (E_RNA) where: Base-Base interactions energy: -120.584 where: short stacking energy: -53.007 Base-Backbone interact. energy: -0.108 local terms energy: -77.331992 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -181.215504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.215504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.215504 (E_RNA) where: Base-Base interactions energy: -101.191 where: short stacking energy: -55.501 Base-Backbone interact. energy: 1.221 local terms energy: -81.245808 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -15.024 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: 211 Temperature: 1.300000 Total energy: -171.236093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.236093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.563212 (E_RNA) where: Base-Base interactions energy: -102.475 where: short stacking energy: -56.322 Base-Backbone interact. energy: -0.071 local terms energy: -69.016916 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -8.668 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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -173.298662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.298662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.298662 (E_RNA) where: Base-Base interactions energy: -102.110 where: short stacking energy: -42.486 Base-Backbone interact. energy: -0.143 local terms energy: -71.045441 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -291.180377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.180377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.266422 (E_RNA) where: Base-Base interactions energy: -187.090 where: short stacking energy: -92.918 Base-Backbone interact. energy: -0.549 local terms energy: -103.627830 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -23.727 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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -292.230448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.230448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.256719 (E_RNA) where: Base-Base interactions energy: -189.854 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.280 local terms energy: -102.122240 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -259.972618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.972618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.974606 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.101 local terms energy: -102.130743 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -236.873548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.873548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.490676 (E_RNA) where: Base-Base interactions energy: -146.847 where: short stacking energy: -80.002 Base-Backbone interact. energy: 2.685 local terms energy: -96.328762 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -237.938887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.938887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.938887 (E_RNA) where: Base-Base interactions energy: -146.647 where: short stacking energy: -54.438 Base-Backbone interact. energy: -0.116 local terms energy: -91.175284 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -218.511125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.511125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.511125 (E_RNA) where: Base-Base interactions energy: -125.844 where: short stacking energy: -68.186 Base-Backbone interact. energy: -0.081 local terms energy: -92.586984 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -19.490 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: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -183.923889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.923889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.954150 (E_RNA) where: Base-Base interactions energy: -113.998 where: short stacking energy: -53.850 Base-Backbone interact. energy: -0.100 local terms energy: -69.855903 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -7.659 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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -171.347494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.347494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.368215 (E_RNA) where: Base-Base interactions energy: -99.319 where: short stacking energy: -44.121 Base-Backbone interact. energy: -0.427 local terms energy: -71.622483 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -175.588649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.588649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.905707 (E_RNA) where: Base-Base interactions energy: -102.733 where: short stacking energy: -56.323 Base-Backbone interact. energy: -0.295 local terms energy: -72.877775 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -158.710697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.710697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.710697 (E_RNA) where: Base-Base interactions energy: -111.657 where: short stacking energy: -54.590 Base-Backbone interact. energy: -0.549 local terms energy: -46.504342 where: bonds (distance) C4'-P energy: 1.949 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -5.494 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: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -293.940501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.940501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.964192 (E_RNA) where: Base-Base interactions energy: -192.344 where: short stacking energy: -94.018 Base-Backbone interact. energy: -0.522 local terms energy: -101.098435 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -24.348 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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -289.081054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.081054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.140579 (E_RNA) where: Base-Base interactions energy: -188.607 where: short stacking energy: -87.198 Base-Backbone interact. energy: -0.258 local terms energy: -100.275715 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -250.321648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.321648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.334908 (E_RNA) where: Base-Base interactions energy: -158.991 where: short stacking energy: -75.912 Base-Backbone interact. energy: -0.105 local terms energy: -91.239231 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -24.123 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: 213 Temperature: 1.050000 Total energy: -238.191347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.191347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.337915 (E_RNA) where: Base-Base interactions energy: -152.351 where: short stacking energy: -90.570 Base-Backbone interact. energy: -0.077 local terms energy: -85.909670 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -21.319 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: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -250.230615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.230615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.356600 (E_RNA) where: Base-Base interactions energy: -147.056 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.077 local terms energy: -103.223502 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -24.530 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: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -207.446586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.446586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.452990 (E_RNA) where: Base-Base interactions energy: -128.988 where: short stacking energy: -64.732 Base-Backbone interact. energy: 1.401 local terms energy: -79.866401 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -178.343597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.343597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.373588 (E_RNA) where: Base-Base interactions energy: -100.648 where: short stacking energy: -54.205 Base-Backbone interact. energy: -0.354 local terms energy: -77.371726 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -6.449 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: 213 Temperature: 1.250000 Total energy: -169.945767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.945767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.186539 (E_RNA) where: Base-Base interactions energy: -99.877 where: short stacking energy: -44.257 Base-Backbone interact. energy: -1.050 local terms energy: -71.259752 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -11.097 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -186.627659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.627659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.627659 (E_RNA) where: Base-Base interactions energy: -113.483 where: short stacking energy: -57.398 Base-Backbone interact. energy: -0.644 local terms energy: -72.501250 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -13.207 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: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -167.006004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.006004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.006004 (E_RNA) where: Base-Base interactions energy: -99.343 where: short stacking energy: -48.130 Base-Backbone interact. energy: 0.602 local terms energy: -68.265758 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -7.440 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: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -286.383935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.383935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.393611 (E_RNA) where: Base-Base interactions energy: -187.467 where: short stacking energy: -94.608 Base-Backbone interact. energy: -0.822 local terms energy: -98.104826 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -25.954 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -259.681636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.681636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.681636 (E_RNA) where: Base-Base interactions energy: -166.292 where: short stacking energy: -79.214 Base-Backbone interact. energy: -0.281 local terms energy: -93.108519 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -287.365251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.365251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.191707 (E_RNA) where: Base-Base interactions energy: -189.647 where: short stacking energy: -95.611 Base-Backbone interact. energy: -0.234 local terms energy: -100.311262 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 2.826 (S_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: 214 Temperature: 1.050000 Total energy: -238.806285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.806285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.836661 (E_RNA) where: Base-Base interactions energy: -145.556 where: short stacking energy: -80.541 Base-Backbone interact. energy: -0.121 local terms energy: -93.159532 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -220.029855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.029855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.356233 (E_RNA) where: Base-Base interactions energy: -136.254 where: short stacking energy: -80.533 Base-Backbone interact. energy: 0.249 local terms energy: -85.351574 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -19.999 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: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -224.321025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.321025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.347944 (E_RNA) where: Base-Base interactions energy: -127.861 where: short stacking energy: -78.465 Base-Backbone interact. energy: -0.194 local terms energy: -96.292520 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -22.290 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: 214 Temperature: 1.200000 Total energy: -198.313926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.313926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.240165 (E_RNA) where: Base-Base interactions energy: -127.222 where: short stacking energy: -58.520 Base-Backbone interact. energy: -0.341 local terms energy: -72.677217 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -11.451 Dist. restrs. and SS energy: 1.926 (S_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: 214 Temperature: 1.250000 Total energy: -178.566278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.566278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.641785 (E_RNA) where: Base-Base interactions energy: -105.364 where: short stacking energy: -62.473 Base-Backbone interact. energy: 0.771 local terms energy: -74.049143 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -10.223 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: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -201.344374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.344374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.344374 (E_RNA) where: Base-Base interactions energy: -129.071 where: short stacking energy: -64.453 Base-Backbone interact. energy: -0.246 local terms energy: -72.027685 where: bonds (distance) C4'-P energy: -9.106 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -163.619202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.619202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.933719 (E_RNA) where: Base-Base interactions energy: -101.847 where: short stacking energy: -54.653 Base-Backbone interact. energy: -0.319 local terms energy: -63.767650 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -2.862 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -288.319058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.319058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.319058 (E_RNA) where: Base-Base interactions energy: -190.035 where: short stacking energy: -93.251 Base-Backbone interact. energy: -0.091 local terms energy: -98.193734 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -286.180493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.180493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.654486 (E_RNA) where: Base-Base interactions energy: -195.798 where: short stacking energy: -107.959 Base-Backbone interact. energy: -0.078 local terms energy: -92.778936 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -258.478646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.478646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.517633 (E_RNA) where: Base-Base interactions energy: -165.562 where: short stacking energy: -78.009 Base-Backbone interact. energy: -0.213 local terms energy: -92.742842 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -20.438 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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -241.105816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.105816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.122144 (E_RNA) where: Base-Base interactions energy: -143.174 where: short stacking energy: -90.790 Base-Backbone interact. energy: 0.556 local terms energy: -98.503408 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -21.251 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: 215 Temperature: 1.100000 Total energy: -211.889883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.889883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.615667 (E_RNA) where: Base-Base interactions energy: -127.653 where: short stacking energy: -68.386 Base-Backbone interact. energy: -0.196 local terms energy: -85.766846 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -210.391015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.391015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.101141 (E_RNA) where: Base-Base interactions energy: -127.714 where: short stacking energy: -70.193 Base-Backbone interact. energy: -0.095 local terms energy: -84.291528 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -180.903871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.903871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.943780 (E_RNA) where: Base-Base interactions energy: -112.238 where: short stacking energy: -68.864 Base-Backbone interact. energy: -0.122 local terms energy: -68.583523 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -5.797 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: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -172.880276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.880276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.906285 (E_RNA) where: Base-Base interactions energy: -103.730 where: short stacking energy: -45.340 Base-Backbone interact. energy: -0.084 local terms energy: -69.092243 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -4.881 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: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -184.694640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.694640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.891871 (E_RNA) where: Base-Base interactions energy: -110.779 where: short stacking energy: -50.985 Base-Backbone interact. energy: -0.798 local terms energy: -73.314403 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -9.385 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -182.456497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.456497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.459918 (E_RNA) where: Base-Base interactions energy: -114.444 where: short stacking energy: -52.679 Base-Backbone interact. energy: -1.103 local terms energy: -66.912676 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -301.934798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.934798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.949312 (E_RNA) where: Base-Base interactions energy: -192.953 where: short stacking energy: -105.862 Base-Backbone interact. energy: -0.087 local terms energy: -108.909236 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -286.068097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.068097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.054607 (E_RNA) where: Base-Base interactions energy: -186.804 where: short stacking energy: -97.766 Base-Backbone interact. energy: -0.217 local terms energy: -101.034087 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -27.233 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -259.204721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.204721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.221863 (E_RNA) where: Base-Base interactions energy: -166.778 where: short stacking energy: -83.761 Base-Backbone interact. energy: -0.039 local terms energy: -92.404720 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -22.077 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: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -233.138130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.138130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.160980 (E_RNA) where: Base-Base interactions energy: -133.644 where: short stacking energy: -77.034 Base-Backbone interact. energy: -0.035 local terms energy: -99.482712 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -222.065216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.065216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.250671 (E_RNA) where: Base-Base interactions energy: -135.086 where: short stacking energy: -71.103 Base-Backbone interact. energy: -0.108 local terms energy: -89.056823 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -202.155237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.155237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.996605 (E_RNA) where: Base-Base interactions energy: -128.375 where: short stacking energy: -60.929 Base-Backbone interact. energy: -0.502 local terms energy: -75.119299 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -11.681 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -181.577883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.577883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.608013 (E_RNA) where: Base-Base interactions energy: -103.056 where: short stacking energy: -61.197 Base-Backbone interact. energy: -0.471 local terms energy: -78.081517 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -175.265609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.265609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.279510 (E_RNA) where: Base-Base interactions energy: -104.077 where: short stacking energy: -61.322 Base-Backbone interact. energy: -0.530 local terms energy: -70.672227 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -10.563 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: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -167.330176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.330176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.346059 (E_RNA) where: Base-Base interactions energy: -99.623 where: short stacking energy: -47.911 Base-Backbone interact. energy: -0.061 local terms energy: -67.661894 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -169.561542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.561542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.659079 (E_RNA) where: Base-Base interactions energy: -112.867 where: short stacking energy: -45.287 Base-Backbone interact. energy: -0.516 local terms energy: -56.276390 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -1.547 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: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -308.556750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.556750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.556750 (E_RNA) where: Base-Base interactions energy: -196.502 where: short stacking energy: -89.949 Base-Backbone interact. energy: -0.262 local terms energy: -111.792119 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -23.834 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: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -299.082486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.082486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.930544 (E_RNA) where: Base-Base interactions energy: -186.057 where: short stacking energy: -102.190 Base-Backbone interact. energy: 0.236 local terms energy: -115.109591 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -256.702530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.702530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.702530 (E_RNA) where: Base-Base interactions energy: -158.753 where: short stacking energy: -73.932 Base-Backbone interact. energy: 2.081 local terms energy: -100.031225 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -20.312 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -220.195766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.195766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.704572 (E_RNA) where: Base-Base interactions energy: -138.362 where: short stacking energy: -70.164 Base-Backbone interact. energy: -0.075 local terms energy: -83.267866 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -3.577 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -221.145629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.145629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.178128 (E_RNA) where: Base-Base interactions energy: -135.898 where: short stacking energy: -71.858 Base-Backbone interact. energy: -0.067 local terms energy: -85.212996 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -16.486 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: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -218.408124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.408124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.272745 (E_RNA) where: Base-Base interactions energy: -121.857 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.193 local terms energy: -98.222442 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -16.882 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: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -202.296767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.296767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.314539 (E_RNA) where: Base-Base interactions energy: -108.163 where: short stacking energy: -50.813 Base-Backbone interact. energy: -0.646 local terms energy: -93.505065 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -12.733 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: 217 Temperature: 1.250000 Total energy: -197.443332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.443332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.616373 (E_RNA) where: Base-Base interactions energy: -116.484 where: short stacking energy: -55.998 Base-Backbone interact. energy: -0.496 local terms energy: -80.636404 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -10.510 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: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -170.173752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.173752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.453446 (E_RNA) where: Base-Base interactions energy: -96.190 where: short stacking energy: -52.131 Base-Backbone interact. energy: -0.396 local terms energy: -73.867947 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -9.846 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -154.049664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.049664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.183542 (E_RNA) where: Base-Base interactions energy: -96.163 where: short stacking energy: -36.324 Base-Backbone interact. energy: -1.012 local terms energy: -57.009152 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -3.684 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: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -284.422489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.422489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.912563 (E_RNA) where: Base-Base interactions energy: -175.883 where: short stacking energy: -94.966 Base-Backbone interact. energy: -0.609 local terms energy: -110.420973 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -282.925060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.925060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.963247 (E_RNA) where: Base-Base interactions energy: -185.328 where: short stacking energy: -102.978 Base-Backbone interact. energy: -0.136 local terms energy: -97.499493 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -267.342077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.342077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.342077 (E_RNA) where: Base-Base interactions energy: -180.238 where: short stacking energy: -79.886 Base-Backbone interact. energy: -0.109 local terms energy: -86.995825 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -16.673 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: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -237.905572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.905572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.344610 (E_RNA) where: Base-Base interactions energy: -151.232 where: short stacking energy: -85.825 Base-Backbone interact. energy: -0.137 local terms energy: -87.976043 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -18.900 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: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -235.171353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.171353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.777709 (E_RNA) where: Base-Base interactions energy: -146.564 where: short stacking energy: -87.263 Base-Backbone interact. energy: -0.073 local terms energy: -91.140676 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -220.988173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.988173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.988173 (E_RNA) where: Base-Base interactions energy: -139.695 where: short stacking energy: -63.232 Base-Backbone interact. energy: -0.769 local terms energy: -80.524559 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -13.206 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: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -194.377046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.377046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.377046 (E_RNA) where: Base-Base interactions energy: -125.021 where: short stacking energy: -50.356 Base-Backbone interact. energy: -0.260 local terms energy: -69.095513 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -6.058 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -202.293871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.293871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.293871 (E_RNA) where: Base-Base interactions energy: -116.043 where: short stacking energy: -57.344 Base-Backbone interact. energy: -1.570 local terms energy: -84.680650 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -5.639 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: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -172.476856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.476856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.526210 (E_RNA) where: Base-Base interactions energy: -95.106 where: short stacking energy: -46.011 Base-Backbone interact. energy: -0.142 local terms energy: -77.278828 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -167.527093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.527093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.527093 (E_RNA) where: Base-Base interactions energy: -95.875 where: short stacking energy: -50.069 Base-Backbone interact. energy: 0.724 local terms energy: -72.375548 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -281.909523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.909523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.530648 (E_RNA) where: Base-Base interactions energy: -175.998 where: short stacking energy: -95.143 Base-Backbone interact. energy: -0.013 local terms energy: -107.520202 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -28.012 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: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -276.246220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.246220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.272293 (E_RNA) where: Base-Base interactions energy: -178.551 where: short stacking energy: -88.277 Base-Backbone interact. energy: -0.134 local terms energy: -97.587188 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -285.300227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.300227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.375129 (E_RNA) where: Base-Base interactions energy: -181.339 where: short stacking energy: -85.501 Base-Backbone interact. energy: -0.134 local terms energy: -103.902071 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -239.549830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.549830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.562151 (E_RNA) where: Base-Base interactions energy: -136.977 where: short stacking energy: -77.791 Base-Backbone interact. energy: -0.058 local terms energy: -104.527595 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -219.525368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.525368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.343468 (E_RNA) where: Base-Base interactions energy: -139.831 where: short stacking energy: -64.009 Base-Backbone interact. energy: -0.567 local terms energy: -80.945466 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -198.435702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.435702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.534181 (E_RNA) where: Base-Base interactions energy: -123.660 where: short stacking energy: -62.053 Base-Backbone interact. energy: 2.585 local terms energy: -77.458564 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -7.978 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -189.306360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.306360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.598559 (E_RNA) where: Base-Base interactions energy: -121.386 where: short stacking energy: -46.506 Base-Backbone interact. energy: 0.158 local terms energy: -72.370838 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -173.732926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.732926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.002468 (E_RNA) where: Base-Base interactions energy: -93.935 where: short stacking energy: -45.025 Base-Backbone interact. energy: 2.370 local terms energy: -82.437435 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: 1.624 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: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -167.490715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.490715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.514622 (E_RNA) where: Base-Base interactions energy: -90.251 where: short stacking energy: -50.801 Base-Backbone interact. energy: -0.140 local terms energy: -77.123902 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -163.849481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.849481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.078768 (E_RNA) where: Base-Base interactions energy: -92.495 where: short stacking energy: -48.179 Base-Backbone interact. energy: 0.110 local terms energy: -71.693189 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -10.166 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: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -286.105617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.105617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.145216 (E_RNA) where: Base-Base interactions energy: -187.354 where: short stacking energy: -95.947 Base-Backbone interact. energy: -0.275 local terms energy: -98.515353 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -287.027812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.027812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.225422 (E_RNA) where: Base-Base interactions energy: -180.358 where: short stacking energy: -103.497 Base-Backbone interact. energy: 0.631 local terms energy: -109.497713 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -247.220126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.220126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.383714 (E_RNA) where: Base-Base interactions energy: -150.711 where: short stacking energy: -103.816 Base-Backbone interact. energy: -0.281 local terms energy: -98.391660 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -24.135 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -263.209226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.209226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.335870 (E_RNA) where: Base-Base interactions energy: -169.702 where: short stacking energy: -82.276 Base-Backbone interact. energy: -0.525 local terms energy: -93.108951 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -17.152 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: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -215.356904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.356904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.395773 (E_RNA) where: Base-Base interactions energy: -142.838 where: short stacking energy: -71.375 Base-Backbone interact. energy: 0.512 local terms energy: -73.069845 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -16.943 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -208.022571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.022571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.489372 (E_RNA) where: Base-Base interactions energy: -128.005 where: short stacking energy: -63.028 Base-Backbone interact. energy: -0.155 local terms energy: -82.329581 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -193.348385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.348385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.348385 (E_RNA) where: Base-Base interactions energy: -115.533 where: short stacking energy: -58.630 Base-Backbone interact. energy: -0.051 local terms energy: -77.764175 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -15.960 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: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -187.186368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.186368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.843698 (E_RNA) where: Base-Base interactions energy: -101.275 where: short stacking energy: -43.458 Base-Backbone interact. energy: -0.052 local terms energy: -87.517280 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -157.658168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.658168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.758734 (E_RNA) where: Base-Base interactions energy: -86.373 where: short stacking energy: -38.681 Base-Backbone interact. energy: -0.671 local terms energy: -70.714616 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -3.520 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -158.552226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.552226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.563399 (E_RNA) where: Base-Base interactions energy: -84.258 where: short stacking energy: -42.987 Base-Backbone interact. energy: 0.042 local terms energy: -74.347736 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -4.710 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: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -293.542438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.542438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.547046 (E_RNA) where: Base-Base interactions energy: -193.043 where: short stacking energy: -99.129 Base-Backbone interact. energy: 4.403 local terms energy: -104.906213 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -295.434232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.434232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.515053 (E_RNA) where: Base-Base interactions energy: -193.300 where: short stacking energy: -110.418 Base-Backbone interact. energy: -0.032 local terms energy: -104.183585 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -27.618 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -234.896877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.896877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.772443 (E_RNA) where: Base-Base interactions energy: -139.975 where: short stacking energy: -84.442 Base-Backbone interact. energy: -0.051 local terms energy: -96.746603 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -252.664557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.664557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.664557 (E_RNA) where: Base-Base interactions energy: -151.808 where: short stacking energy: -73.854 Base-Backbone interact. energy: -0.349 local terms energy: -100.507182 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -205.731395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.731395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.731395 (E_RNA) where: Base-Base interactions energy: -125.258 where: short stacking energy: -63.914 Base-Backbone interact. energy: -0.289 local terms energy: -80.184903 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -9.653 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -201.369566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.369566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.369566 (E_RNA) where: Base-Base interactions energy: -136.773 where: short stacking energy: -75.454 Base-Backbone interact. energy: -0.154 local terms energy: -64.442403 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -10.422 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -196.554963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.554963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.801061 (E_RNA) where: Base-Base interactions energy: -110.537 where: short stacking energy: -58.085 Base-Backbone interact. energy: -0.100 local terms energy: -88.164467 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -11.071 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -182.070342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.070342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.127579 (E_RNA) where: Base-Base interactions energy: -109.177 where: short stacking energy: -43.987 Base-Backbone interact. energy: -0.723 local terms energy: -72.227221 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -162.127585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.127585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.669618 (E_RNA) where: Base-Base interactions energy: -92.956 where: short stacking energy: -45.346 Base-Backbone interact. energy: -0.402 local terms energy: -69.311554 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. 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: -139.758965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.758965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.337921 (E_RNA) where: Base-Base interactions energy: -75.153 where: short stacking energy: -30.457 Base-Backbone interact. energy: -0.742 local terms energy: -66.442168 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: 3.672 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -284.302316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.302316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.369294 (E_RNA) where: Base-Base interactions energy: -177.621 where: short stacking energy: -99.447 Base-Backbone interact. energy: -0.168 local terms energy: -108.580661 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -29.281 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: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -273.545709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.545709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.552855 (E_RNA) where: Base-Base interactions energy: -175.972 where: short stacking energy: -86.329 Base-Backbone interact. energy: -0.425 local terms energy: -97.156007 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -260.189579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.189579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.189579 (E_RNA) where: Base-Base interactions energy: -163.207 where: short stacking energy: -72.785 Base-Backbone interact. energy: -0.641 local terms energy: -96.341403 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -222.114032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.114032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.910580 (E_RNA) where: Base-Base interactions energy: -142.997 where: short stacking energy: -76.754 Base-Backbone interact. energy: -0.062 local terms energy: -80.852007 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -201.970046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.970046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.498969 (E_RNA) where: Base-Base interactions energy: -119.270 where: short stacking energy: -70.521 Base-Backbone interact. energy: -0.123 local terms energy: -84.106011 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -13.397 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -249.022131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.022131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.022131 (E_RNA) where: Base-Base interactions energy: -156.336 where: short stacking energy: -85.456 Base-Backbone interact. energy: -0.489 local terms energy: -92.196826 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -20.534 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -208.850986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.850986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.556746 (E_RNA) where: Base-Base interactions energy: -133.768 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.782 local terms energy: -76.006271 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -9.430 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -205.818925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.818925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.825028 (E_RNA) where: Base-Base interactions energy: -132.415 where: short stacking energy: -53.847 Base-Backbone interact. energy: -0.100 local terms energy: -73.310245 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -167.240387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.240387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.375713 (E_RNA) where: Base-Base interactions energy: -99.603 where: short stacking energy: -51.830 Base-Backbone interact. energy: -0.193 local terms energy: -67.580025 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -5.087 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: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -160.353007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.353007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.382605 (E_RNA) where: Base-Base interactions energy: -92.384 where: short stacking energy: -45.081 Base-Backbone interact. energy: 3.053 local terms energy: -71.051620 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -300.353195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.353195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.073592 (E_RNA) where: Base-Base interactions energy: -204.610 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.175 local terms energy: -98.288589 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 2.720 (S_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: 223 Temperature: 0.950000 Total energy: -291.904084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.904084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.928514 (E_RNA) where: Base-Base interactions energy: -182.094 where: short stacking energy: -91.522 Base-Backbone interact. energy: -0.151 local terms energy: -109.683116 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -245.914792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.914792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.921101 (E_RNA) where: Base-Base interactions energy: -164.199 where: short stacking energy: -72.896 Base-Backbone interact. energy: 0.022 local terms energy: -81.744195 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -239.004424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.004424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.975249 (E_RNA) where: Base-Base interactions energy: -151.496 where: short stacking energy: -72.252 Base-Backbone interact. energy: -0.256 local terms energy: -89.223125 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -20.439 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: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -208.371011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.371011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.572465 (E_RNA) where: Base-Base interactions energy: -126.711 where: short stacking energy: -67.084 Base-Backbone interact. energy: -0.030 local terms energy: -83.831674 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -10.652 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -236.905644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.905644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.289490 (E_RNA) where: Base-Base interactions energy: -148.094 where: short stacking energy: -75.647 Base-Backbone interact. energy: -0.585 local terms energy: -90.609956 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -208.815726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.815726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.815726 (E_RNA) where: Base-Base interactions energy: -129.034 where: short stacking energy: -53.558 Base-Backbone interact. energy: 0.128 local terms energy: -79.909512 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -168.814541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.814541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.814541 (E_RNA) where: Base-Base interactions energy: -106.688 where: short stacking energy: -54.725 Base-Backbone interact. energy: -0.008 local terms energy: -62.118722 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -180.920712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.920712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.936156 (E_RNA) where: Base-Base interactions energy: -106.759 where: short stacking energy: -59.878 Base-Backbone interact. energy: -0.393 local terms energy: -75.783841 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -153.584980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.584980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.921236 (E_RNA) where: Base-Base interactions energy: -93.484 where: short stacking energy: -44.613 Base-Backbone interact. energy: -0.741 local terms energy: -59.696384 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -3.312 tors. eta vs tors. theta energy: -0.093 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: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -278.801051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.801051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.818321 (E_RNA) where: Base-Base interactions energy: -177.946 where: short stacking energy: -81.816 Base-Backbone interact. energy: -0.083 local terms energy: -100.789243 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -290.264813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.264813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.410463 (E_RNA) where: Base-Base interactions energy: -186.308 where: short stacking energy: -100.026 Base-Backbone interact. energy: -0.032 local terms energy: -106.070152 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -265.179294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.179294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.226722 (E_RNA) where: Base-Base interactions energy: -168.136 where: short stacking energy: -76.118 Base-Backbone interact. energy: -0.601 local terms energy: -96.490627 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -220.223383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.223383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.171889 (E_RNA) where: Base-Base interactions energy: -124.210 where: short stacking energy: -79.099 Base-Backbone interact. energy: -0.262 local terms energy: -97.700133 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -16.058 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -245.145511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.145511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.455501 (E_RNA) where: Base-Base interactions energy: -156.403 where: short stacking energy: -69.098 Base-Backbone interact. energy: -0.379 local terms energy: -90.673345 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -9.706 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: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -216.234186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.234186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.369321 (E_RNA) where: Base-Base interactions energy: -138.286 where: short stacking energy: -51.841 Base-Backbone interact. energy: -0.627 local terms energy: -79.456603 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -3.899 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: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -186.716333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.716333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.449741 (E_RNA) where: Base-Base interactions energy: -112.928 where: short stacking energy: -65.660 Base-Backbone interact. energy: -0.073 local terms energy: -75.449406 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -14.042 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: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -204.669732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.669732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.721770 (E_RNA) where: Base-Base interactions energy: -117.814 where: short stacking energy: -61.108 Base-Backbone interact. energy: -1.703 local terms energy: -85.204827 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -167.593944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.593944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.613901 (E_RNA) where: Base-Base interactions energy: -107.286 where: short stacking energy: -49.158 Base-Backbone interact. energy: -0.654 local terms energy: -59.673901 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -2.040 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: 224 Temperature: 1.350000 Total energy: -160.310164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.310164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.254390 (E_RNA) where: Base-Base interactions energy: -98.507 where: short stacking energy: -51.268 Base-Backbone interact. energy: 0.399 local terms energy: -64.146312 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -5.439 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: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -298.604144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.604144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.629970 (E_RNA) where: Base-Base interactions energy: -199.210 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.465 local terms energy: -98.955611 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -26.239 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: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -286.371572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.371572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.323974 (E_RNA) where: Base-Base interactions energy: -173.918 where: short stacking energy: -95.179 Base-Backbone interact. energy: -0.029 local terms energy: -114.377245 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 1.952 (S_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: 225 Temperature: 1.000000 Total energy: -279.462847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.462847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.637969 (E_RNA) where: Base-Base interactions energy: -186.011 where: short stacking energy: -86.545 Base-Backbone interact. energy: -0.355 local terms energy: -93.271380 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -20.189 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -255.919433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.919433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.536181 (E_RNA) where: Base-Base interactions energy: -158.164 where: short stacking energy: -82.785 Base-Backbone interact. energy: -0.283 local terms energy: -100.089176 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -20.855 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: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -216.291581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.291581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.837365 (E_RNA) where: Base-Base interactions energy: -125.184 where: short stacking energy: -76.633 Base-Backbone interact. energy: -0.149 local terms energy: -93.504770 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -208.118019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.118019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.505546 (E_RNA) where: Base-Base interactions energy: -118.513 where: short stacking energy: -62.028 Base-Backbone interact. energy: -0.037 local terms energy: -91.954628 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -18.390 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: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -194.322769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.322769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.275589 (E_RNA) where: Base-Base interactions energy: -123.314 where: short stacking energy: -56.491 Base-Backbone interact. energy: -0.183 local terms energy: -71.778564 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -4.333 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -203.282352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.282352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.290411 (E_RNA) where: Base-Base interactions energy: -125.386 where: short stacking energy: -60.975 Base-Backbone interact. energy: 0.829 local terms energy: -78.733468 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -10.919 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: 225 Temperature: 1.300000 Total energy: -199.264512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.264512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.346442 (E_RNA) where: Base-Base interactions energy: -123.112 where: short stacking energy: -62.885 Base-Backbone interact. energy: -0.460 local terms energy: -75.774671 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -11.582 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -164.934026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.934026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.316941 (E_RNA) where: Base-Base interactions energy: -104.805 where: short stacking energy: -62.394 Base-Backbone interact. energy: -1.093 local terms energy: -59.419291 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.383 (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: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -278.407527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.407527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.692616 (E_RNA) where: Base-Base interactions energy: -178.096 where: short stacking energy: -97.697 Base-Backbone interact. energy: 0.298 local terms energy: -102.894809 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -262.029003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.029003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.029003 (E_RNA) where: Base-Base interactions energy: -170.136 where: short stacking energy: -79.146 Base-Backbone interact. energy: -0.367 local terms energy: -91.525765 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -277.609603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.609603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.609603 (E_RNA) where: Base-Base interactions energy: -176.732 where: short stacking energy: -92.017 Base-Backbone interact. energy: -0.338 local terms energy: -100.539014 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -24.930 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -238.221123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.221123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.278361 (E_RNA) where: Base-Base interactions energy: -150.942 where: short stacking energy: -81.626 Base-Backbone interact. energy: -0.194 local terms energy: -89.142949 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -232.433280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.433280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.135959 (E_RNA) where: Base-Base interactions energy: -144.073 where: short stacking energy: -77.866 Base-Backbone interact. energy: 0.163 local terms energy: -90.226240 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -190.909468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.909468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.183724 (E_RNA) where: Base-Base interactions energy: -108.792 where: short stacking energy: -61.195 Base-Backbone interact. energy: -0.114 local terms energy: -83.277608 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -207.966054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.966054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.966054 (E_RNA) where: Base-Base interactions energy: -122.681 where: short stacking energy: -65.264 Base-Backbone interact. energy: -0.276 local terms energy: -85.008961 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -20.936 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -207.161108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.161108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.161108 (E_RNA) where: Base-Base interactions energy: -122.907 where: short stacking energy: -65.858 Base-Backbone interact. energy: 0.464 local terms energy: -84.717989 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -189.007371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.007371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.007371 (E_RNA) where: Base-Base interactions energy: -114.998 where: short stacking energy: -50.855 Base-Backbone interact. energy: -0.351 local terms energy: -73.657787 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -172.690205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.690205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.949384 (E_RNA) where: Base-Base interactions energy: -108.070 where: short stacking energy: -54.936 Base-Backbone interact. energy: 0.230 local terms energy: -65.109472 where: bonds (distance) C4'-P energy: -6.050 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -10.293 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -294.285592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.285592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.012422 (E_RNA) where: Base-Base interactions energy: -194.433 where: short stacking energy: -106.087 Base-Backbone interact. energy: -0.014 local terms energy: -101.565067 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -289.663727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.663727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.687404 (E_RNA) where: Base-Base interactions energy: -179.731 where: short stacking energy: -100.507 Base-Backbone interact. energy: 1.449 local terms energy: -111.404973 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -28.293 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -272.517619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.517619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.517619 (E_RNA) where: Base-Base interactions energy: -174.876 where: short stacking energy: -84.527 Base-Backbone interact. energy: -0.059 local terms energy: -97.582556 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -234.823396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.823396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.823396 (E_RNA) where: Base-Base interactions energy: -138.437 where: short stacking energy: -65.648 Base-Backbone interact. energy: -0.339 local terms energy: -96.047624 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -15.820 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -231.554946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.554946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.262127 (E_RNA) where: Base-Base interactions energy: -148.675 where: short stacking energy: -80.317 Base-Backbone interact. energy: -0.408 local terms energy: -84.178826 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -16.717 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: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -204.526058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.526058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.543856 (E_RNA) where: Base-Base interactions energy: -119.048 where: short stacking energy: -67.484 Base-Backbone interact. energy: -0.300 local terms energy: -85.195543 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -14.582 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: 227 Temperature: 1.200000 Total energy: -189.814379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.814379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.239428 (E_RNA) where: Base-Base interactions energy: -112.180 where: short stacking energy: -59.163 Base-Backbone interact. energy: -0.102 local terms energy: -79.957096 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -184.253728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.253728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.253728 (E_RNA) where: Base-Base interactions energy: -110.304 where: short stacking energy: -54.187 Base-Backbone interact. energy: -0.116 local terms energy: -73.834024 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -171.920377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.920377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.920771 (E_RNA) where: Base-Base interactions energy: -90.340 where: short stacking energy: -43.984 Base-Backbone interact. energy: -0.010 local terms energy: -81.570862 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -6.737 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: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -162.996575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.996575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.012389 (E_RNA) where: Base-Base interactions energy: -88.830 where: short stacking energy: -37.239 Base-Backbone interact. energy: 0.463 local terms energy: -74.645664 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -282.386691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.386691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.386691 (E_RNA) where: Base-Base interactions energy: -177.271 where: short stacking energy: -104.259 Base-Backbone interact. energy: 0.159 local terms energy: -105.274251 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -266.909505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.909505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.254808 (E_RNA) where: Base-Base interactions energy: -166.202 where: short stacking energy: -103.291 Base-Backbone interact. energy: -0.052 local terms energy: -103.000311 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -256.859071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.859071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.912997 (E_RNA) where: Base-Base interactions energy: -157.389 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.617 local terms energy: -98.907415 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -246.583584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.583584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.732532 (E_RNA) where: Base-Base interactions energy: -158.799 where: short stacking energy: -76.449 Base-Backbone interact. energy: -0.143 local terms energy: -87.790602 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -17.699 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -220.551435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.551435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.235518 (E_RNA) where: Base-Base interactions energy: -129.034 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.053 local terms energy: -94.147856 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -194.067690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.067690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.112126 (E_RNA) where: Base-Base interactions energy: -115.117 where: short stacking energy: -64.997 Base-Backbone interact. energy: -0.040 local terms energy: -80.954932 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -203.509711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.509711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.527276 (E_RNA) where: Base-Base interactions energy: -128.779 where: short stacking energy: -64.223 Base-Backbone interact. energy: 2.110 local terms energy: -76.857402 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -14.711 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: 228 Temperature: 1.250000 Total energy: -186.916313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.916313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.929734 (E_RNA) where: Base-Base interactions energy: -102.907 where: short stacking energy: -66.339 Base-Backbone interact. energy: -0.272 local terms energy: -83.750899 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -17.267 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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -180.348069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.348069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.433208 (E_RNA) where: Base-Base interactions energy: -111.694 where: short stacking energy: -51.382 Base-Backbone interact. energy: 0.070 local terms energy: -69.809474 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -7.721 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: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -175.763608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.763608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.885471 (E_RNA) where: Base-Base interactions energy: -98.385 where: short stacking energy: -40.704 Base-Backbone interact. energy: -0.303 local terms energy: -77.198141 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -278.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.995151 (E_RNA) where: Base-Base interactions energy: -171.956 where: short stacking energy: -98.645 Base-Backbone interact. energy: 0.474 local terms energy: -107.513685 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -235.237977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.237977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.338437 (E_RNA) where: Base-Base interactions energy: -141.233 where: short stacking energy: -77.908 Base-Backbone interact. energy: -0.340 local terms energy: -93.765413 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -15.891 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: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -267.403650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.403650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.534310 (E_RNA) where: Base-Base interactions energy: -166.541 where: short stacking energy: -100.814 Base-Backbone interact. energy: -0.005 local terms energy: -102.989021 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -230.071282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.071282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.108304 (E_RNA) where: Base-Base interactions energy: -148.173 where: short stacking energy: -71.319 Base-Backbone interact. energy: 0.641 local terms energy: -82.576345 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -11.153 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: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -211.814362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.814362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.943747 (E_RNA) where: Base-Base interactions energy: -132.334 where: short stacking energy: -79.155 Base-Backbone interact. energy: -0.126 local terms energy: -81.483945 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -11.209 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -216.434080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.434080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.768642 (E_RNA) where: Base-Base interactions energy: -133.109 where: short stacking energy: -88.628 Base-Backbone interact. energy: -0.101 local terms energy: -84.558098 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -22.024 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: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -193.927025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.927025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.927025 (E_RNA) where: Base-Base interactions energy: -117.889 where: short stacking energy: -67.057 Base-Backbone interact. energy: -0.335 local terms energy: -75.702867 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -13.059 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -177.512392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.512392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.561431 (E_RNA) where: Base-Base interactions energy: -104.676 where: short stacking energy: -54.704 Base-Backbone interact. energy: -0.250 local terms energy: -72.635022 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -11.709 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: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -185.109693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.109693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.216543 (E_RNA) where: Base-Base interactions energy: -119.294 where: short stacking energy: -59.765 Base-Backbone interact. energy: 1.425 local terms energy: -67.347828 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -160.614868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.614868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.711250 (E_RNA) where: Base-Base interactions energy: -95.730 where: short stacking energy: -50.513 Base-Backbone interact. energy: 0.245 local terms energy: -65.225422 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -5.910 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: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -271.614504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.614504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.709003 (E_RNA) where: Base-Base interactions energy: -171.493 where: short stacking energy: -102.250 Base-Backbone interact. energy: -0.000 local terms energy: -100.216089 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -275.478537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.478537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.488570 (E_RNA) where: Base-Base interactions energy: -170.397 where: short stacking energy: -81.741 Base-Backbone interact. energy: -0.020 local terms energy: -105.072080 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -257.383531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.383531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.772921 (E_RNA) where: Base-Base interactions energy: -159.708 where: short stacking energy: -92.146 Base-Backbone interact. energy: -0.010 local terms energy: -100.054818 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -203.948899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.948899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.073269 (E_RNA) where: Base-Base interactions energy: -122.411 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.119 local terms energy: -81.543889 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -15.507 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -237.589605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.589605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.828834 (E_RNA) where: Base-Base interactions energy: -155.055 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.110 local terms energy: -84.663613 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -217.428347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.428347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.431936 (E_RNA) where: Base-Base interactions energy: -137.546 where: short stacking energy: -70.787 Base-Backbone interact. energy: 0.306 local terms energy: -82.191861 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -195.977420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.977420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.992979 (E_RNA) where: Base-Base interactions energy: -116.650 where: short stacking energy: -72.657 Base-Backbone interact. energy: -0.240 local terms energy: -79.103112 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -11.820 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: 230 Temperature: 1.250000 Total energy: -188.472056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.472056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.509833 (E_RNA) where: Base-Base interactions energy: -116.490 where: short stacking energy: -63.109 Base-Backbone interact. energy: -0.383 local terms energy: -71.636940 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -14.456 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: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -160.268589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.268589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.263688 (E_RNA) where: Base-Base interactions energy: -93.810 where: short stacking energy: -46.357 Base-Backbone interact. energy: 2.457 local terms energy: -70.910665 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -179.486546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.486546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.553009 (E_RNA) where: Base-Base interactions energy: -108.826 where: short stacking energy: -58.702 Base-Backbone interact. energy: -0.064 local terms energy: -70.663154 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -9.735 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -15.683 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: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -260.878799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.878799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.878799 (E_RNA) where: Base-Base interactions energy: -166.663 where: short stacking energy: -96.241 Base-Backbone interact. energy: -0.001 local terms energy: -94.214876 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -268.271964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.271964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.276383 (E_RNA) where: Base-Base interactions energy: -173.369 where: short stacking energy: -101.067 Base-Backbone interact. energy: -0.024 local terms energy: -94.883129 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -24.980 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: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -267.747573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.747573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.246519 (E_RNA) where: Base-Base interactions energy: -160.743 where: short stacking energy: -94.774 Base-Backbone interact. energy: -0.014 local terms energy: -109.489901 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 2.499 (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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -234.061516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.061516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.372105 (E_RNA) where: Base-Base interactions energy: -151.346 where: short stacking energy: -88.916 Base-Backbone interact. energy: -0.007 local terms energy: -85.019074 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -211.813746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.813746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.859739 (E_RNA) where: Base-Base interactions energy: -131.988 where: short stacking energy: -60.250 Base-Backbone interact. energy: -0.180 local terms energy: -79.691835 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -181.527806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.527806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.528219 (E_RNA) where: Base-Base interactions energy: -113.205 where: short stacking energy: -55.524 Base-Backbone interact. energy: 0.729 local terms energy: -69.052073 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -6.436 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: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -194.120487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.120487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.094364 (E_RNA) where: Base-Base interactions energy: -119.424 where: short stacking energy: -64.948 Base-Backbone interact. energy: -0.123 local terms energy: -76.546984 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -16.732 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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -189.953933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.953933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.813447 (E_RNA) where: Base-Base interactions energy: -116.799 where: short stacking energy: -69.427 Base-Backbone interact. energy: -0.216 local terms energy: -74.798818 where: bonds (distance) C4'-P energy: -10.188 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -179.062009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.062009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.070594 (E_RNA) where: Base-Base interactions energy: -108.050 where: short stacking energy: -58.614 Base-Backbone interact. energy: 4.445 local terms energy: -75.466020 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -10.857 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -164.542015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.542015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.122066 (E_RNA) where: Base-Base interactions energy: -91.716 where: short stacking energy: -42.391 Base-Backbone interact. energy: -0.450 local terms energy: -73.956106 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -8.928 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -280.271011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.271011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.271011 (E_RNA) where: Base-Base interactions energy: -186.453 where: short stacking energy: -95.671 Base-Backbone interact. energy: -0.017 local terms energy: -93.800780 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -249.924978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.924978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.924978 (E_RNA) where: Base-Base interactions energy: -145.539 where: short stacking energy: -86.076 Base-Backbone interact. energy: 0.917 local terms energy: -105.302927 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -23.935 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -243.604903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.604903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.797870 (E_RNA) where: Base-Base interactions energy: -155.443 where: short stacking energy: -93.662 Base-Backbone interact. energy: -1.283 local terms energy: -89.071891 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -238.200625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.200625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.933336 (E_RNA) where: Base-Base interactions energy: -147.294 where: short stacking energy: -87.888 Base-Backbone interact. energy: -0.314 local terms energy: -93.325459 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -211.707643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.707643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.757763 (E_RNA) where: Base-Base interactions energy: -131.246 where: short stacking energy: -59.961 Base-Backbone interact. energy: -0.300 local terms energy: -80.212246 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -187.990109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.990109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.003127 (E_RNA) where: Base-Base interactions energy: -115.501 where: short stacking energy: -62.739 Base-Backbone interact. energy: 1.223 local terms energy: -73.724356 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -11.749 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -196.185618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.185618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.000380 (E_RNA) where: Base-Base interactions energy: -108.154 where: short stacking energy: -58.941 Base-Backbone interact. energy: -0.086 local terms energy: -89.760484 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -187.239033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.239033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.951789 (E_RNA) where: Base-Base interactions energy: -116.826 where: short stacking energy: -56.276 Base-Backbone interact. energy: -0.995 local terms energy: -71.130377 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -162.625088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.625088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.625088 (E_RNA) where: Base-Base interactions energy: -85.342 where: short stacking energy: -44.784 Base-Backbone interact. energy: -0.845 local terms energy: -76.438281 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -162.319634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.319634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.144415 (E_RNA) where: Base-Base interactions energy: -102.899 where: short stacking energy: -40.978 Base-Backbone interact. energy: -0.305 local terms energy: -60.940037 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -3.553 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -270.956894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.956894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.095329 (E_RNA) where: Base-Base interactions energy: -171.637 where: short stacking energy: -97.742 Base-Backbone interact. energy: -0.018 local terms energy: -99.441047 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -276.985653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.985653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.985653 (E_RNA) where: Base-Base interactions energy: -172.908 where: short stacking energy: -90.480 Base-Backbone interact. energy: -0.064 local terms energy: -104.012990 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -229.075780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.075780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.146547 (E_RNA) where: Base-Base interactions energy: -142.375 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.280 local terms energy: -89.492094 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -224.207547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.207547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.299564 (E_RNA) where: Base-Base interactions energy: -139.877 where: short stacking energy: -78.672 Base-Backbone interact. energy: 0.830 local terms energy: -85.252688 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -15.107 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -222.268571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.268571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.419938 (E_RNA) where: Base-Base interactions energy: -136.615 where: short stacking energy: -83.101 Base-Backbone interact. energy: -0.020 local terms energy: -87.784900 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -19.821 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: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -194.590871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.590871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.661706 (E_RNA) where: Base-Base interactions energy: -112.773 where: short stacking energy: -57.498 Base-Backbone interact. energy: 0.901 local terms energy: -82.789849 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -14.864 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: 233 Temperature: 1.200000 Total energy: -203.808579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.808579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.711960 (E_RNA) where: Base-Base interactions energy: -124.803 where: short stacking energy: -67.614 Base-Backbone interact. energy: -0.938 local terms energy: -79.970631 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -12.277 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: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -189.893741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.893741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.290202 (E_RNA) where: Base-Base interactions energy: -112.228 where: short stacking energy: -56.110 Base-Backbone interact. energy: -0.092 local terms energy: -79.969851 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -180.680913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.680913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.011658 (E_RNA) where: Base-Base interactions energy: -107.300 where: short stacking energy: -52.990 Base-Backbone interact. energy: -0.210 local terms energy: -75.502220 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -175.827694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.827694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.836173 (E_RNA) where: Base-Base interactions energy: -105.992 where: short stacking energy: -55.265 Base-Backbone interact. energy: -0.273 local terms energy: -69.571502 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -277.376616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.376616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.397356 (E_RNA) where: Base-Base interactions energy: -179.515 where: short stacking energy: -99.718 Base-Backbone interact. energy: -0.317 local terms energy: -97.565243 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -271.482060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.482060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.506711 (E_RNA) where: Base-Base interactions energy: -164.414 where: short stacking energy: -95.295 Base-Backbone interact. energy: -0.004 local terms energy: -107.088471 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -234.201692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.201692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.201692 (E_RNA) where: Base-Base interactions energy: -143.319 where: short stacking energy: -82.603 Base-Backbone interact. energy: -0.198 local terms energy: -90.684035 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -17.071 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: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -237.417908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.417908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.338991 (E_RNA) where: Base-Base interactions energy: -138.943 where: short stacking energy: -81.522 Base-Backbone interact. energy: 0.611 local terms energy: -101.007452 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -212.627258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.627258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.627258 (E_RNA) where: Base-Base interactions energy: -133.235 where: short stacking energy: -76.173 Base-Backbone interact. energy: -0.158 local terms energy: -79.233749 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -219.668168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.668168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.799905 (E_RNA) where: Base-Base interactions energy: -132.043 where: short stacking energy: -80.959 Base-Backbone interact. energy: -1.378 local terms energy: -86.377983 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -20.666 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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -209.761128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.761128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.809984 (E_RNA) where: Base-Base interactions energy: -128.243 where: short stacking energy: -67.556 Base-Backbone interact. energy: 0.666 local terms energy: -82.233168 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -18.398 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -203.791137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.791137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.199576 (E_RNA) where: Base-Base interactions energy: -121.233 where: short stacking energy: -60.539 Base-Backbone interact. energy: 0.182 local terms energy: -84.149123 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -170.363437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.363437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.384041 (E_RNA) where: Base-Base interactions energy: -91.070 where: short stacking energy: -51.554 Base-Backbone interact. energy: -0.175 local terms energy: -79.139166 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -10.731 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: 234 Temperature: 1.350000 Total energy: -182.349042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.349042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.587547 (E_RNA) where: Base-Base interactions energy: -114.573 where: short stacking energy: -61.132 Base-Backbone interact. energy: -1.244 local terms energy: -68.770804 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -8.733 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -275.923450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.923450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.925062 (E_RNA) where: Base-Base interactions energy: -172.163 where: short stacking energy: -97.757 Base-Backbone interact. energy: -0.269 local terms energy: -103.493736 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -284.075259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.075259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.075729 (E_RNA) where: Base-Base interactions energy: -164.516 where: short stacking energy: -101.943 Base-Backbone interact. energy: -0.382 local terms energy: -119.177610 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -238.761043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.761043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.761043 (E_RNA) where: Base-Base interactions energy: -137.482 where: short stacking energy: -85.247 Base-Backbone interact. energy: -0.005 local terms energy: -101.274026 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -231.542192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.542192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.544447 (E_RNA) where: Base-Base interactions energy: -137.236 where: short stacking energy: -85.353 Base-Backbone interact. energy: -0.083 local terms energy: -94.225802 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -20.675 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -225.878015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.878015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.221323 (E_RNA) where: Base-Base interactions energy: -140.793 where: short stacking energy: -69.531 Base-Backbone interact. energy: -1.074 local terms energy: -86.354916 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -209.170070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.170070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.170070 (E_RNA) where: Base-Base interactions energy: -125.825 where: short stacking energy: -63.394 Base-Backbone interact. energy: -0.087 local terms energy: -83.258009 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -11.688 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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -186.333461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.333461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.806315 (E_RNA) where: Base-Base interactions energy: -114.839 where: short stacking energy: -58.763 Base-Backbone interact. energy: -0.178 local terms energy: -72.788644 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -193.773831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.773831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.801765 (E_RNA) where: Base-Base interactions energy: -111.924 where: short stacking energy: -57.971 Base-Backbone interact. energy: -0.233 local terms energy: -81.644650 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -16.347 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: 235 Temperature: 1.300000 Total energy: -173.493320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.493320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.297063 (E_RNA) where: Base-Base interactions energy: -96.805 where: short stacking energy: -45.226 Base-Backbone interact. energy: 0.222 local terms energy: -78.713976 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -5.939 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: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -170.123335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.123335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.704440 (E_RNA) where: Base-Base interactions energy: -104.674 where: short stacking energy: -56.013 Base-Backbone interact. energy: -0.159 local terms energy: -66.870941 where: bonds (distance) C4'-P energy: -4.084 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -9.742 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: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -281.905703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.905703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.930739 (E_RNA) where: Base-Base interactions energy: -175.108 where: short stacking energy: -91.436 Base-Backbone interact. energy: -0.065 local terms energy: -106.757321 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -24.960 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -266.972770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.972770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.985944 (E_RNA) where: Base-Base interactions energy: -168.894 where: short stacking energy: -94.972 Base-Backbone interact. energy: -0.040 local terms energy: -98.052528 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -245.661504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.661504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.661504 (E_RNA) where: Base-Base interactions energy: -160.314 where: short stacking energy: -88.416 Base-Backbone interact. energy: -0.247 local terms energy: -85.100720 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -233.574580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.574580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.583196 (E_RNA) where: Base-Base interactions energy: -146.684 where: short stacking energy: -76.406 Base-Backbone interact. energy: -0.061 local terms energy: -86.838160 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -248.399770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.399770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.407969 (E_RNA) where: Base-Base interactions energy: -152.390 where: short stacking energy: -90.511 Base-Backbone interact. energy: -0.010 local terms energy: -96.008299 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -227.141343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.141343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.141343 (E_RNA) where: Base-Base interactions energy: -127.625 where: short stacking energy: -82.794 Base-Backbone interact. energy: -0.064 local terms energy: -99.452776 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -178.669557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.669557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.688007 (E_RNA) where: Base-Base interactions energy: -98.268 where: short stacking energy: -57.442 Base-Backbone interact. energy: -0.114 local terms energy: -80.305852 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -176.820823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.820823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.179481 (E_RNA) where: Base-Base interactions energy: -97.185 where: short stacking energy: -52.785 Base-Backbone interact. energy: -0.157 local terms energy: -79.837680 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -8.022 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: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -170.764285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.764285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.805022 (E_RNA) where: Base-Base interactions energy: -92.475 where: short stacking energy: -47.586 Base-Backbone interact. energy: -0.342 local terms energy: -77.987595 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -169.185598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.185598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.416935 (E_RNA) where: Base-Base interactions energy: -92.310 where: short stacking energy: -50.920 Base-Backbone interact. energy: -0.344 local terms energy: -78.762380 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 2.231 (S_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: 237 Temperature: 0.900000 Total energy: -282.915452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.915452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.980191 (E_RNA) where: Base-Base interactions energy: -180.325 where: short stacking energy: -91.660 Base-Backbone interact. energy: -0.120 local terms energy: -102.534995 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -268.638967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.638967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.678075 (E_RNA) where: Base-Base interactions energy: -163.331 where: short stacking energy: -105.322 Base-Backbone interact. energy: -0.013 local terms energy: -105.334257 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -24.792 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -261.946889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.946889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.946889 (E_RNA) where: Base-Base interactions energy: -149.350 where: short stacking energy: -93.524 Base-Backbone interact. energy: -0.575 local terms energy: -112.022173 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -30.243 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: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -228.969659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.969659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.368125 (E_RNA) where: Base-Base interactions energy: -134.172 where: short stacking energy: -75.851 Base-Backbone interact. energy: -0.024 local terms energy: -95.172265 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -17.765 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -215.393661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.393661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.470565 (E_RNA) where: Base-Base interactions energy: -137.683 where: short stacking energy: -72.495 Base-Backbone interact. energy: -0.087 local terms energy: -77.699972 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -192.956791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.956791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.974086 (E_RNA) where: Base-Base interactions energy: -116.471 where: short stacking energy: -59.540 Base-Backbone interact. energy: -0.184 local terms energy: -76.318800 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -9.251 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: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -179.864747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.864747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.881678 (E_RNA) where: Base-Base interactions energy: -114.190 where: short stacking energy: -71.229 Base-Backbone interact. energy: -0.978 local terms energy: -64.714306 where: bonds (distance) C4'-P energy: -7.703 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -12.787 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: 237 Temperature: 1.250000 Total energy: -182.543056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.543056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.696340 (E_RNA) where: Base-Base interactions energy: -98.895 where: short stacking energy: -52.168 Base-Backbone interact. energy: -0.194 local terms energy: -83.607027 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -172.171189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.171189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.171189 (E_RNA) where: Base-Base interactions energy: -106.786 where: short stacking energy: -57.367 Base-Backbone interact. energy: -0.059 local terms energy: -65.325648 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -158.092478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.092478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.313106 (E_RNA) where: Base-Base interactions energy: -87.705 where: short stacking energy: -48.227 Base-Backbone interact. energy: -0.246 local terms energy: -70.362328 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -6.270 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: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -264.310197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.310197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.344999 (E_RNA) where: Base-Base interactions energy: -167.154 where: short stacking energy: -98.123 Base-Backbone interact. energy: -0.065 local terms energy: -97.126086 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -260.005608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.005608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.056374 (E_RNA) where: Base-Base interactions energy: -158.273 where: short stacking energy: -73.566 Base-Backbone interact. energy: -0.004 local terms energy: -101.779442 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -20.200 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -250.179456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.179456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.201866 (E_RNA) where: Base-Base interactions energy: -158.692 where: short stacking energy: -91.086 Base-Backbone interact. energy: -0.338 local terms energy: -91.171836 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -218.938153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.938153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.986874 (E_RNA) where: Base-Base interactions energy: -133.642 where: short stacking energy: -77.632 Base-Backbone interact. energy: 0.251 local terms energy: -85.595884 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -17.820 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -201.692210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.692210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.692210 (E_RNA) where: Base-Base interactions energy: -105.152 where: short stacking energy: -61.545 Base-Backbone interact. energy: -0.108 local terms energy: -96.432049 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -15.157 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -211.185757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.185757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.204490 (E_RNA) where: Base-Base interactions energy: -124.715 where: short stacking energy: -67.697 Base-Backbone interact. energy: -0.262 local terms energy: -86.226905 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -179.998602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.998602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.103318 (E_RNA) where: Base-Base interactions energy: -101.702 where: short stacking energy: -59.408 Base-Backbone interact. energy: -0.079 local terms energy: -78.322567 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -12.990 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -173.410526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.410526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.430527 (E_RNA) where: Base-Base interactions energy: -98.863 where: short stacking energy: -39.209 Base-Backbone interact. energy: -0.985 local terms energy: -73.582995 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -6.694 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: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -176.703950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.703950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.703950 (E_RNA) where: Base-Base interactions energy: -97.513 where: short stacking energy: -44.869 Base-Backbone interact. energy: -0.408 local terms energy: -78.783120 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -163.635130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.635130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.749959 (E_RNA) where: Base-Base interactions energy: -96.149 where: short stacking energy: -48.304 Base-Backbone interact. energy: -0.537 local terms energy: -67.063767 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -2.707 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -264.000388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.000388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.027170 (E_RNA) where: Base-Base interactions energy: -158.511 where: short stacking energy: -92.856 Base-Backbone interact. energy: -0.648 local terms energy: -104.867912 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -250.970963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.970963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.970963 (E_RNA) where: Base-Base interactions energy: -155.356 where: short stacking energy: -82.662 Base-Backbone interact. energy: -0.275 local terms energy: -95.340633 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -235.724743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.724743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.734459 (E_RNA) where: Base-Base interactions energy: -131.110 where: short stacking energy: -84.029 Base-Backbone interact. energy: -0.135 local terms energy: -104.489737 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -23.455 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: 239 Temperature: 1.050000 Total energy: -256.233526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.233526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.236650 (E_RNA) where: Base-Base interactions energy: -156.533 where: short stacking energy: -86.365 Base-Backbone interact. energy: -0.409 local terms energy: -99.294709 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -21.191 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: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -190.279462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.279462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.681356 (E_RNA) where: Base-Base interactions energy: -102.709 where: short stacking energy: -53.237 Base-Backbone interact. energy: 0.570 local terms energy: -88.542267 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -196.964069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.964069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.068688 (E_RNA) where: Base-Base interactions energy: -119.843 where: short stacking energy: -57.173 Base-Backbone interact. energy: -0.159 local terms energy: -77.066426 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -13.002 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: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -207.228489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.228489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.237023 (E_RNA) where: Base-Base interactions energy: -122.482 where: short stacking energy: -64.384 Base-Backbone interact. energy: 0.508 local terms energy: -85.263160 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -12.393 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -172.831107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.831107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.888066 (E_RNA) where: Base-Base interactions energy: -114.601 where: short stacking energy: -53.788 Base-Backbone interact. energy: -0.229 local terms energy: -58.057764 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -9.097 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -163.911545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.911545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.911545 (E_RNA) where: Base-Base interactions energy: -100.165 where: short stacking energy: -53.448 Base-Backbone interact. energy: 0.553 local terms energy: -64.300008 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -8.428 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: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -172.136623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.136623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.180485 (E_RNA) where: Base-Base interactions energy: -104.227 where: short stacking energy: -46.694 Base-Backbone interact. energy: -0.270 local terms energy: -67.683046 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -7.186 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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -282.781609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.781609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.921580 (E_RNA) where: Base-Base interactions energy: -176.161 where: short stacking energy: -104.809 Base-Backbone interact. energy: -0.003 local terms energy: -106.757782 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -26.425 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -265.340470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.340470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.387481 (E_RNA) where: Base-Base interactions energy: -159.471 where: short stacking energy: -101.435 Base-Backbone interact. energy: 0.463 local terms energy: -106.379787 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -241.920986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.920986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.935535 (E_RNA) where: Base-Base interactions energy: -148.114 where: short stacking energy: -91.012 Base-Backbone interact. energy: -0.089 local terms energy: -93.731663 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -255.804940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.804940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.962664 (E_RNA) where: Base-Base interactions energy: -154.007 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.010 local terms energy: -101.945738 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -206.035414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.035414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.083631 (E_RNA) where: Base-Base interactions energy: -125.713 where: short stacking energy: -55.284 Base-Backbone interact. energy: -0.263 local terms energy: -80.108426 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -5.765 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: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -199.591298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.591298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.591298 (E_RNA) where: Base-Base interactions energy: -110.466 where: short stacking energy: -67.815 Base-Backbone interact. energy: -0.172 local terms energy: -88.953523 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -18.173 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -201.474938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.474938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.500890 (E_RNA) where: Base-Base interactions energy: -119.260 where: short stacking energy: -63.653 Base-Backbone interact. energy: -0.274 local terms energy: -81.967364 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -184.588898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.588898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.588898 (E_RNA) where: Base-Base interactions energy: -102.728 where: short stacking energy: -55.404 Base-Backbone interact. energy: -0.180 local terms energy: -81.680089 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -184.810765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.810765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.174454 (E_RNA) where: Base-Base interactions energy: -108.619 where: short stacking energy: -56.295 Base-Backbone interact. energy: 0.056 local terms energy: -76.611135 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -164.343523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.343523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.660247 (E_RNA) where: Base-Base interactions energy: -95.940 where: short stacking energy: -49.354 Base-Backbone interact. energy: -0.132 local terms energy: -68.587620 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -277.235375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.235375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.235375 (E_RNA) where: Base-Base interactions energy: -169.434 where: short stacking energy: -90.970 Base-Backbone interact. energy: -0.002 local terms energy: -107.798885 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -26.444 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: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -271.140532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.140532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.244406 (E_RNA) where: Base-Base interactions energy: -171.171 where: short stacking energy: -94.252 Base-Backbone interact. energy: -0.262 local terms energy: -99.811921 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -275.246338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.246338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.246338 (E_RNA) where: Base-Base interactions energy: -173.601 where: short stacking energy: -107.151 Base-Backbone interact. energy: -0.049 local terms energy: -101.595985 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -31.439 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: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -249.614840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.614840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.691827 (E_RNA) where: Base-Base interactions energy: -150.109 where: short stacking energy: -86.220 Base-Backbone interact. energy: -0.004 local terms energy: -99.579038 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -25.420 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: 241 Temperature: 1.100000 Total energy: -217.766310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.766310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.895508 (E_RNA) where: Base-Base interactions energy: -131.527 where: short stacking energy: -74.470 Base-Backbone interact. energy: -0.172 local terms energy: -86.195894 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -15.371 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: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -214.229603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.229603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.287369 (E_RNA) where: Base-Base interactions energy: -138.558 where: short stacking energy: -74.551 Base-Backbone interact. energy: -0.078 local terms energy: -75.650520 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -15.590 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -184.047888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.047888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.053926 (E_RNA) where: Base-Base interactions energy: -114.243 where: short stacking energy: -57.688 Base-Backbone interact. energy: -0.063 local terms energy: -69.748394 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -190.678367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.678367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.687359 (E_RNA) where: Base-Base interactions energy: -114.189 where: short stacking energy: -63.249 Base-Backbone interact. energy: 0.001 local terms energy: -76.499896 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -158.150480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.150480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.150480 (E_RNA) where: Base-Base interactions energy: -90.910 where: short stacking energy: -41.249 Base-Backbone interact. energy: -0.423 local terms energy: -66.817321 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -165.981993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.981993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.981993 (E_RNA) where: Base-Base interactions energy: -89.292 where: short stacking energy: -47.128 Base-Backbone interact. energy: -0.394 local terms energy: -76.296757 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -4.130 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -284.168556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.168556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.168556 (E_RNA) where: Base-Base interactions energy: -175.490 where: short stacking energy: -109.567 Base-Backbone interact. energy: -0.002 local terms energy: -108.676224 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -31.059 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: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -269.337569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.337569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.344586 (E_RNA) where: Base-Base interactions energy: -161.000 where: short stacking energy: -94.691 Base-Backbone interact. energy: -0.050 local terms energy: -108.294698 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -231.134329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.134329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.319574 (E_RNA) where: Base-Base interactions energy: -143.776 where: short stacking energy: -83.203 Base-Backbone interact. energy: 1.292 local terms energy: -88.834919 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -18.511 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: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -226.594535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.594535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.910418 (E_RNA) where: Base-Base interactions energy: -139.322 where: short stacking energy: -78.670 Base-Backbone interact. energy: -1.060 local terms energy: -86.529076 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -17.294 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: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -240.574126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.574126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.574126 (E_RNA) where: Base-Base interactions energy: -156.779 where: short stacking energy: -84.182 Base-Backbone interact. energy: -1.803 local terms energy: -81.992014 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -13.961 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: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -206.408418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.408418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.690345 (E_RNA) where: Base-Base interactions energy: -131.185 where: short stacking energy: -75.969 Base-Backbone interact. energy: -0.157 local terms energy: -75.348716 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -211.334654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.334654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.378635 (E_RNA) where: Base-Base interactions energy: -122.412 where: short stacking energy: -62.267 Base-Backbone interact. energy: -0.188 local terms energy: -88.778692 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -10.352 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: 242 Temperature: 1.250000 Total energy: -187.410321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.410321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.440975 (E_RNA) where: Base-Base interactions energy: -111.502 where: short stacking energy: -70.809 Base-Backbone interact. energy: -0.109 local terms energy: -75.829968 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -10.774 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -11.454 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: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -169.955882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.955882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.085913 (E_RNA) where: Base-Base interactions energy: -88.269 where: short stacking energy: -48.267 Base-Backbone interact. energy: -0.164 local terms energy: -81.652891 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -211.135548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.135548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.225634 (E_RNA) where: Base-Base interactions energy: -138.879 where: short stacking energy: -61.029 Base-Backbone interact. energy: -0.202 local terms energy: -72.144796 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -273.845139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.845139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.982306 (E_RNA) where: Base-Base interactions energy: -184.105 where: short stacking energy: -101.795 Base-Backbone interact. energy: -0.115 local terms energy: -89.761798 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -25.848 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: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -277.837298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.837298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.837298 (E_RNA) where: Base-Base interactions energy: -172.317 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.017 local terms energy: -105.503423 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -228.993404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.993404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.003118 (E_RNA) where: Base-Base interactions energy: -137.527 where: short stacking energy: -74.830 Base-Backbone interact. energy: -0.393 local terms energy: -91.083320 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -241.226091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.226091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.238108 (E_RNA) where: Base-Base interactions energy: -144.653 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.046 local terms energy: -96.539579 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -22.751 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -232.476898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.476898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.488000 (E_RNA) where: Base-Base interactions energy: -135.905 where: short stacking energy: -77.103 Base-Backbone interact. energy: -0.381 local terms energy: -96.202268 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -21.674 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: 243 Temperature: 1.150000 Total energy: -204.604399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.604399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.604399 (E_RNA) where: Base-Base interactions energy: -116.781 where: short stacking energy: -59.313 Base-Backbone interact. energy: -0.120 local terms energy: -87.702805 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -12.994 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: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -199.308874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.308874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.308874 (E_RNA) where: Base-Base interactions energy: -117.758 where: short stacking energy: -55.043 Base-Backbone interact. energy: -0.198 local terms energy: -81.352750 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -11.628 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -180.070570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.070570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.099697 (E_RNA) where: Base-Base interactions energy: -98.145 where: short stacking energy: -51.386 Base-Backbone interact. energy: -0.430 local terms energy: -81.524877 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -179.944149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.944149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.944149 (E_RNA) where: Base-Base interactions energy: -105.699 where: short stacking energy: -51.793 Base-Backbone interact. energy: -0.332 local terms energy: -73.913324 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -183.841809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.841809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.363915 (E_RNA) where: Base-Base interactions energy: -112.751 where: short stacking energy: -57.243 Base-Backbone interact. energy: -0.255 local terms energy: -71.358322 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -273.391077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.391077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.391077 (E_RNA) where: Base-Base interactions energy: -167.360 where: short stacking energy: -94.798 Base-Backbone interact. energy: -0.039 local terms energy: -105.992286 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -259.395761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.395761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.396161 (E_RNA) where: Base-Base interactions energy: -158.316 where: short stacking energy: -90.962 Base-Backbone interact. energy: -0.005 local terms energy: -101.075131 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -246.634744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.634744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.771766 (E_RNA) where: Base-Base interactions energy: -148.769 where: short stacking energy: -86.012 Base-Backbone interact. energy: -0.241 local terms energy: -97.761929 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -23.813 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: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -247.379484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.379484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.439618 (E_RNA) where: Base-Base interactions energy: -151.242 where: short stacking energy: -91.588 Base-Backbone interact. energy: -0.089 local terms energy: -96.108413 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -225.330585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.330585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.331607 (E_RNA) where: Base-Base interactions energy: -137.256 where: short stacking energy: -58.669 Base-Backbone interact. energy: -0.325 local terms energy: -87.749998 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -189.280260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.280260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.284079 (E_RNA) where: Base-Base interactions energy: -107.011 where: short stacking energy: -67.045 Base-Backbone interact. energy: -0.094 local terms energy: -82.178923 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -12.587 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: 244 Temperature: 1.200000 Total energy: -194.088485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.088485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.111297 (E_RNA) where: Base-Base interactions energy: -117.581 where: short stacking energy: -55.597 Base-Backbone interact. energy: -0.260 local terms energy: -76.269702 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -166.876413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.876413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.878206 (E_RNA) where: Base-Base interactions energy: -86.230 where: short stacking energy: -49.198 Base-Backbone interact. energy: -1.486 local terms energy: -79.161957 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -6.032 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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -190.038289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.038289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.332988 (E_RNA) where: Base-Base interactions energy: -111.381 where: short stacking energy: -50.806 Base-Backbone interact. energy: -0.125 local terms energy: -78.826858 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -174.610934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.610934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.081778 (E_RNA) where: Base-Base interactions energy: -102.317 where: short stacking energy: -50.415 Base-Backbone interact. energy: -1.100 local terms energy: -73.665442 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -12.679 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -270.121409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.121409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.121409 (E_RNA) where: Base-Base interactions energy: -158.839 where: short stacking energy: -89.788 Base-Backbone interact. energy: -0.004 local terms energy: -111.278247 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -24.579 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: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -273.062950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.062950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.183888 (E_RNA) where: Base-Base interactions energy: -167.013 where: short stacking energy: -96.866 Base-Backbone interact. energy: -0.003 local terms energy: -106.167016 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -245.262499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.262499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.280951 (E_RNA) where: Base-Base interactions energy: -149.739 where: short stacking energy: -87.260 Base-Backbone interact. energy: -0.151 local terms energy: -95.390882 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -224.055614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.055614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.385473 (E_RNA) where: Base-Base interactions energy: -135.341 where: short stacking energy: -78.066 Base-Backbone interact. energy: -0.123 local terms energy: -88.921432 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -232.980958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.980958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.145076 (E_RNA) where: Base-Base interactions energy: -143.045 where: short stacking energy: -79.627 Base-Backbone interact. energy: -0.431 local terms energy: -89.668583 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -15.380 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: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -211.606413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.606413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.646366 (E_RNA) where: Base-Base interactions energy: -132.209 where: short stacking energy: -81.598 Base-Backbone interact. energy: -0.211 local terms energy: -79.226919 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -17.229 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: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -176.806879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.806879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.810252 (E_RNA) where: Base-Base interactions energy: -99.408 where: short stacking energy: -51.966 Base-Backbone interact. energy: 0.619 local terms energy: -78.020595 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -180.472309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.472309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.472309 (E_RNA) where: Base-Base interactions energy: -105.086 where: short stacking energy: -48.704 Base-Backbone interact. energy: -0.395 local terms energy: -74.990974 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -171.199534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.199534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.201281 (E_RNA) where: Base-Base interactions energy: -109.818 where: short stacking energy: -54.313 Base-Backbone interact. energy: -0.204 local terms energy: -61.178788 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -8.628 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -160.150527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.150527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.346045 (E_RNA) where: Base-Base interactions energy: -90.073 where: short stacking energy: -43.511 Base-Backbone interact. energy: -0.739 local terms energy: -71.534111 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -10.144 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: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -285.755376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.755376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.778631 (E_RNA) where: Base-Base interactions energy: -176.828 where: short stacking energy: -109.296 Base-Backbone interact. energy: -0.966 local terms energy: -107.985271 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -279.157533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.157533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.157533 (E_RNA) where: Base-Base interactions energy: -173.142 where: short stacking energy: -105.516 Base-Backbone interact. energy: -0.086 local terms energy: -105.929658 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -29.026 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: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -260.740379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.740379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.740379 (E_RNA) where: Base-Base interactions energy: -163.705 where: short stacking energy: -90.500 Base-Backbone interact. energy: -0.118 local terms energy: -96.917901 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -224.367168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.367168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.380523 (E_RNA) where: Base-Base interactions energy: -128.562 where: short stacking energy: -64.647 Base-Backbone interact. energy: -0.281 local terms energy: -95.537110 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -19.249 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: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -203.550986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.550986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.622913 (E_RNA) where: Base-Base interactions energy: -122.233 where: short stacking energy: -59.840 Base-Backbone interact. energy: 0.522 local terms energy: -81.911240 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -7.178 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: 246 Temperature: 1.150000 Total energy: -207.885352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.885352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.995533 (E_RNA) where: Base-Base interactions energy: -125.700 where: short stacking energy: -71.030 Base-Backbone interact. energy: -0.240 local terms energy: -82.056311 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -207.903590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.903590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.903590 (E_RNA) where: Base-Base interactions energy: -130.303 where: short stacking energy: -65.745 Base-Backbone interact. energy: -0.326 local terms energy: -77.275071 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -11.616 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: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -161.059456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.059456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.104804 (E_RNA) where: Base-Base interactions energy: -88.486 where: short stacking energy: -43.733 Base-Backbone interact. energy: -0.572 local terms energy: -72.046811 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -5.872 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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -172.151558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.151558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.176988 (E_RNA) where: Base-Base interactions energy: -100.425 where: short stacking energy: -55.256 Base-Backbone interact. energy: 1.154 local terms energy: -72.906654 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -173.303021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.303021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.364795 (E_RNA) where: Base-Base interactions energy: -96.208 where: short stacking energy: -40.406 Base-Backbone interact. energy: 0.503 local terms energy: -77.659740 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -10.045 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: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -289.136408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.136408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.185195 (E_RNA) where: Base-Base interactions energy: -180.101 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.049 local terms energy: -109.034935 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -33.220 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -263.908984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.908984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.908984 (E_RNA) where: Base-Base interactions energy: -161.881 where: short stacking energy: -77.088 Base-Backbone interact. energy: -0.379 local terms energy: -101.648668 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -21.797 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: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -251.806272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.806272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.867479 (E_RNA) where: Base-Base interactions energy: -157.528 where: short stacking energy: -86.624 Base-Backbone interact. energy: -0.632 local terms energy: -93.706800 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -238.715257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.715257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.715257 (E_RNA) where: Base-Base interactions energy: -149.542 where: short stacking energy: -78.851 Base-Backbone interact. energy: -0.156 local terms energy: -89.016647 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -223.410267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.410267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.515486 (E_RNA) where: Base-Base interactions energy: -142.160 where: short stacking energy: -63.265 Base-Backbone interact. energy: -0.381 local terms energy: -82.975158 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -13.598 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: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -200.197873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.197873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.197873 (E_RNA) where: Base-Base interactions energy: -135.661 where: short stacking energy: -59.725 Base-Backbone interact. energy: 0.061 local terms energy: -64.597971 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -202.213330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.213330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.281738 (E_RNA) where: Base-Base interactions energy: -119.541 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.026 local terms energy: -82.714916 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -13.814 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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -168.304424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.304424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.337156 (E_RNA) where: Base-Base interactions energy: -110.448 where: short stacking energy: -44.682 Base-Backbone interact. energy: -1.664 local terms energy: -56.225041 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -3.264 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: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -176.492662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.492662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.362865 (E_RNA) where: Base-Base interactions energy: -108.215 where: short stacking energy: -56.086 Base-Backbone interact. energy: -0.008 local terms energy: -70.139953 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -8.554 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -173.358459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.358459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.366625 (E_RNA) where: Base-Base interactions energy: -96.287 where: short stacking energy: -44.469 Base-Backbone interact. energy: -0.706 local terms energy: -76.373756 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -284.861925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.861925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.864214 (E_RNA) where: Base-Base interactions energy: -176.635 where: short stacking energy: -106.778 Base-Backbone interact. energy: -0.002 local terms energy: -108.227144 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -262.620865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.620865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.625935 (E_RNA) where: Base-Base interactions energy: -166.325 where: short stacking energy: -90.084 Base-Backbone interact. energy: -0.434 local terms energy: -95.867084 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -18.682 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: 248 Temperature: 1.000000 Total energy: -249.356925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.356925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.356925 (E_RNA) where: Base-Base interactions energy: -151.587 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.157 local terms energy: -97.613151 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -26.030 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: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -223.902826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.902826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.948943 (E_RNA) where: Base-Base interactions energy: -130.058 where: short stacking energy: -72.407 Base-Backbone interact. energy: -0.171 local terms energy: -93.720503 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -16.385 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -214.905337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.905337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.206257 (E_RNA) where: Base-Base interactions energy: -129.649 where: short stacking energy: -73.385 Base-Backbone interact. energy: -0.344 local terms energy: -87.213433 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -213.317608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.317608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.867553 (E_RNA) where: Base-Base interactions energy: -132.667 where: short stacking energy: -74.965 Base-Backbone interact. energy: -0.644 local terms energy: -82.556392 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -195.190199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.190199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.191565 (E_RNA) where: Base-Base interactions energy: -116.495 where: short stacking energy: -57.413 Base-Backbone interact. energy: -0.240 local terms energy: -78.456612 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -10.690 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: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -182.847226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.847226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.959195 (E_RNA) where: Base-Base interactions energy: -111.679 where: short stacking energy: -49.646 Base-Backbone interact. energy: -0.841 local terms energy: -70.438534 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -5.251 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: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -165.755461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.755461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.856627 (E_RNA) where: Base-Base interactions energy: -102.937 where: short stacking energy: -51.498 Base-Backbone interact. energy: -0.188 local terms energy: -62.731410 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -1.659 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: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -161.608936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.608936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.074094 (E_RNA) where: Base-Base interactions energy: -105.224 where: short stacking energy: -55.012 Base-Backbone interact. energy: -0.277 local terms energy: -57.573790 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -8.911 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -8.410 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -285.893780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.893780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.900389 (E_RNA) where: Base-Base interactions energy: -180.692 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.078 local terms energy: -105.131219 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -257.669314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.669314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.669314 (E_RNA) where: Base-Base interactions energy: -150.950 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.001 local terms energy: -106.718686 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -26.994 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: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -253.080643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.080643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.086067 (E_RNA) where: Base-Base interactions energy: -149.086 where: short stacking energy: -77.871 Base-Backbone interact. energy: -0.367 local terms energy: -103.633093 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -18.521 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -240.947800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.947800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.329798 (E_RNA) where: Base-Base interactions energy: -149.261 where: short stacking energy: -80.357 Base-Backbone interact. energy: -0.005 local terms energy: -94.064148 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -212.622619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.622619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.639868 (E_RNA) where: Base-Base interactions energy: -126.198 where: short stacking energy: -69.407 Base-Backbone interact. energy: -0.545 local terms energy: -85.897220 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -13.238 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: 249 Temperature: 1.150000 Total energy: -201.903048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.903048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.191150 (E_RNA) where: Base-Base interactions energy: -119.197 where: short stacking energy: -65.138 Base-Backbone interact. energy: 0.201 local terms energy: -83.195353 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -20.618 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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -215.483390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.483390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.505889 (E_RNA) where: Base-Base interactions energy: -138.815 where: short stacking energy: -71.503 Base-Backbone interact. energy: -0.742 local terms energy: -75.948667 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -190.640148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.640148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.684628 (E_RNA) where: Base-Base interactions energy: -123.207 where: short stacking energy: -56.791 Base-Backbone interact. energy: 1.219 local terms energy: -68.696883 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -178.355779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.355779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.442086 (E_RNA) where: Base-Base interactions energy: -107.819 where: short stacking energy: -47.225 Base-Backbone interact. energy: -0.415 local terms energy: -70.207940 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -7.735 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: 249 Temperature: 1.350000 Total energy: -169.139361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.139361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.622192 (E_RNA) where: Base-Base interactions energy: -98.154 where: short stacking energy: -42.898 Base-Backbone interact. energy: -0.391 local terms energy: -72.076350 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -1.705 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: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -271.231488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.231488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.264142 (E_RNA) where: Base-Base interactions energy: -168.818 where: short stacking energy: -102.688 Base-Backbone interact. energy: -0.015 local terms energy: -102.430956 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -268.972010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.972010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.043728 (E_RNA) where: Base-Base interactions energy: -169.221 where: short stacking energy: -93.364 Base-Backbone interact. energy: -1.391 local terms energy: -98.432034 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -21.310 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: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -247.708053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.708053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.751398 (E_RNA) where: Base-Base interactions energy: -146.834 where: short stacking energy: -92.515 Base-Backbone interact. energy: -0.098 local terms energy: -102.819491 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -239.219394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.219394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.237860 (E_RNA) where: Base-Base interactions energy: -148.362 where: short stacking energy: -88.042 Base-Backbone interact. energy: -0.003 local terms energy: -90.872801 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -221.069524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.069524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.168738 (E_RNA) where: Base-Base interactions energy: -128.650 where: short stacking energy: -67.673 Base-Backbone interact. energy: -0.071 local terms energy: -92.447978 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -16.907 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: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -196.211535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.211535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.311165 (E_RNA) where: Base-Base interactions energy: -120.219 where: short stacking energy: -58.773 Base-Backbone interact. energy: -0.330 local terms energy: -75.762398 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -218.138986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.138986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.158878 (E_RNA) where: Base-Base interactions energy: -130.639 where: short stacking energy: -59.045 Base-Backbone interact. energy: -0.226 local terms energy: -87.293665 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -216.004443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.004443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.009606 (E_RNA) where: Base-Base interactions energy: -133.669 where: short stacking energy: -72.658 Base-Backbone interact. energy: 0.012 local terms energy: -82.352964 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -14.816 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: 250 Temperature: 1.300000 Total energy: -175.271501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.271501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.518216 (E_RNA) where: Base-Base interactions energy: -113.967 where: short stacking energy: -64.308 Base-Backbone interact. energy: -0.393 local terms energy: -63.158445 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -8.718 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -186.340775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.340775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.385999 (E_RNA) where: Base-Base interactions energy: -110.197 where: short stacking energy: -48.460 Base-Backbone interact. energy: -0.156 local terms energy: -76.032642 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -260.938434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.938434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.339616 (E_RNA) where: Base-Base interactions energy: -156.847 where: short stacking energy: -88.457 Base-Backbone interact. energy: -0.110 local terms energy: -104.383014 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -250.620781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.620781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.384275 (E_RNA) where: Base-Base interactions energy: -146.084 where: short stacking energy: -84.184 Base-Backbone interact. energy: -0.113 local terms energy: -106.187016 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -271.558897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.558897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.558897 (E_RNA) where: Base-Base interactions energy: -174.829 where: short stacking energy: -85.447 Base-Backbone interact. energy: -0.015 local terms energy: -96.715663 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -23.970 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -242.850140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.850140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.860114 (E_RNA) where: Base-Base interactions energy: -159.086 where: short stacking energy: -73.040 Base-Backbone interact. energy: -0.496 local terms energy: -83.278009 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -16.064 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -240.466017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.466017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.552969 (E_RNA) where: Base-Base interactions energy: -143.326 where: short stacking energy: -85.072 Base-Backbone interact. energy: -0.254 local terms energy: -96.973753 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -24.165 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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -233.497754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.497754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.515640 (E_RNA) where: Base-Base interactions energy: -133.594 where: short stacking energy: -70.774 Base-Backbone interact. energy: -0.017 local terms energy: -99.904451 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -20.146 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -186.230325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.230325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.264607 (E_RNA) where: Base-Base interactions energy: -103.222 where: short stacking energy: -58.949 Base-Backbone interact. energy: -0.304 local terms energy: -82.738834 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -179.048286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.048286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.060164 (E_RNA) where: Base-Base interactions energy: -101.518 where: short stacking energy: -55.233 Base-Backbone interact. energy: 0.112 local terms energy: -77.653783 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -189.747816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.747816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.925835 (E_RNA) where: Base-Base interactions energy: -116.550 where: short stacking energy: -60.582 Base-Backbone interact. energy: 2.907 local terms energy: -76.282958 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -168.602673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.602673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.644175 (E_RNA) where: Base-Base interactions energy: -106.335 where: short stacking energy: -47.194 Base-Backbone interact. energy: -0.537 local terms energy: -61.772066 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -279.373751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.373751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.662904 (E_RNA) where: Base-Base interactions energy: -170.564 where: short stacking energy: -108.254 Base-Backbone interact. energy: -0.002 local terms energy: -111.097027 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -272.714528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.714528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.809696 (E_RNA) where: Base-Base interactions energy: -165.334 where: short stacking energy: -103.273 Base-Backbone interact. energy: -0.072 local terms energy: -107.403061 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -28.471 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: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -258.920301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.920301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.920301 (E_RNA) where: Base-Base interactions energy: -163.232 where: short stacking energy: -75.551 Base-Backbone interact. energy: -0.166 local terms energy: -95.522331 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -15.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -250.861576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.861576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.871052 (E_RNA) where: Base-Base interactions energy: -163.687 where: short stacking energy: -95.499 Base-Backbone interact. energy: -0.116 local terms energy: -87.068376 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -19.283 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: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -235.250559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.250559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.741571 (E_RNA) where: Base-Base interactions energy: -155.620 where: short stacking energy: -77.587 Base-Backbone interact. energy: 0.343 local terms energy: -80.464366 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -14.574 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -218.193547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.193547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.207857 (E_RNA) where: Base-Base interactions energy: -131.068 where: short stacking energy: -73.463 Base-Backbone interact. energy: -0.150 local terms energy: -86.989908 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -196.995560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.995560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.995560 (E_RNA) where: Base-Base interactions energy: -121.821 where: short stacking energy: -53.931 Base-Backbone interact. energy: -0.114 local terms energy: -75.060036 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -175.041197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.041197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.120265 (E_RNA) where: Base-Base interactions energy: -100.263 where: short stacking energy: -50.133 Base-Backbone interact. energy: -0.555 local terms energy: -74.301979 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -5.670 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -200.088781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.088781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.088781 (E_RNA) where: Base-Base interactions energy: -121.053 where: short stacking energy: -54.516 Base-Backbone interact. energy: 0.061 local terms energy: -79.097146 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -10.528 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: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -158.091630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.091630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.114797 (E_RNA) where: Base-Base interactions energy: -85.299 where: short stacking energy: -39.274 Base-Backbone interact. energy: 0.926 local terms energy: -73.741571 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -5.042 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: 253 Temperature: 0.900000 Total energy: -273.648021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.648021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.704319 (E_RNA) where: Base-Base interactions energy: -169.866 where: short stacking energy: -100.919 Base-Backbone interact. energy: -0.013 local terms energy: -105.826020 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -266.299254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.299254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.371276 (E_RNA) where: Base-Base interactions energy: -178.442 where: short stacking energy: -89.188 Base-Backbone interact. energy: -0.013 local terms energy: -87.915971 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -17.662 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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -242.739829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.739829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.774427 (E_RNA) where: Base-Base interactions energy: -145.133 where: short stacking energy: -84.019 Base-Backbone interact. energy: -0.088 local terms energy: -97.553268 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -255.657004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.657004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.815803 (E_RNA) where: Base-Base interactions energy: -168.750 where: short stacking energy: -90.299 Base-Backbone interact. energy: -0.129 local terms energy: -86.936199 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -215.692832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.692832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.780003 (E_RNA) where: Base-Base interactions energy: -126.719 where: short stacking energy: -64.692 Base-Backbone interact. energy: 3.189 local terms energy: -92.249808 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -15.452 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: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -204.283120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.283120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.449034 (E_RNA) where: Base-Base interactions energy: -120.559 where: short stacking energy: -61.846 Base-Backbone interact. energy: -0.058 local terms energy: -83.832161 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -200.846726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.846726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.166285 (E_RNA) where: Base-Base interactions energy: -118.095 where: short stacking energy: -65.475 Base-Backbone interact. energy: -0.802 local terms energy: -82.269319 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -12.916 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: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -217.904210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.904210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.918592 (E_RNA) where: Base-Base interactions energy: -138.820 where: short stacking energy: -57.663 Base-Backbone interact. energy: -0.474 local terms energy: -78.624401 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -172.278268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.278268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.278268 (E_RNA) where: Base-Base interactions energy: -107.026 where: short stacking energy: -60.187 Base-Backbone interact. energy: -0.127 local terms energy: -65.124610 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -148.929981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.929981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.929981 (E_RNA) where: Base-Base interactions energy: -90.956 where: short stacking energy: -43.083 Base-Backbone interact. energy: -0.081 local terms energy: -57.893479 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -9.582 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -264.777247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.777247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.784775 (E_RNA) where: Base-Base interactions energy: -174.878 where: short stacking energy: -83.610 Base-Backbone interact. energy: -0.250 local terms energy: -89.656449 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -263.216768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.216768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.894791 (E_RNA) where: Base-Base interactions energy: -155.691 where: short stacking energy: -91.549 Base-Backbone interact. energy: -0.010 local terms energy: -110.193449 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -272.808897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.808897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.837658 (E_RNA) where: Base-Base interactions energy: -159.593 where: short stacking energy: -91.401 Base-Backbone interact. energy: -0.530 local terms energy: -112.714382 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -29.067 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: 254 Temperature: 1.050000 Total energy: -232.775944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.775944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.779378 (E_RNA) where: Base-Base interactions energy: -147.145 where: short stacking energy: -71.959 Base-Backbone interact. energy: -0.262 local terms energy: -85.372467 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -216.440687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.440687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.704355 (E_RNA) where: Base-Base interactions energy: -130.097 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.356 local terms energy: -86.251652 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -15.171 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: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -217.327578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.327578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.327578 (E_RNA) where: Base-Base interactions energy: -133.678 where: short stacking energy: -77.117 Base-Backbone interact. energy: -0.008 local terms energy: -83.641724 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -14.765 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: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -200.024491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.024491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.227103 (E_RNA) where: Base-Base interactions energy: -121.650 where: short stacking energy: -63.490 Base-Backbone interact. energy: -1.204 local terms energy: -77.373075 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -190.423188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.423188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.477875 (E_RNA) where: Base-Base interactions energy: -109.044 where: short stacking energy: -58.648 Base-Backbone interact. energy: 0.202 local terms energy: -81.636085 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -13.000 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -180.557759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.557759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.557759 (E_RNA) where: Base-Base interactions energy: -108.838 where: short stacking energy: -62.641 Base-Backbone interact. energy: -0.034 local terms energy: -71.686132 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -155.348075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.348075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.348075 (E_RNA) where: Base-Base interactions energy: -102.013 where: short stacking energy: -40.117 Base-Backbone interact. energy: -0.145 local terms energy: -53.190077 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: 0.590 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: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -280.109743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.109743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.440592 (E_RNA) where: Base-Base interactions energy: -179.464 where: short stacking energy: -94.284 Base-Backbone interact. energy: -0.851 local terms energy: -100.125671 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -279.047631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.047631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.047631 (E_RNA) where: Base-Base interactions energy: -174.032 where: short stacking energy: -96.722 Base-Backbone interact. energy: -0.063 local terms energy: -104.952735 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -250.937461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.937461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.852997 (E_RNA) where: Base-Base interactions energy: -149.710 where: short stacking energy: -88.854 Base-Backbone interact. energy: -0.002 local terms energy: -103.140962 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -237.490684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.490684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.498245 (E_RNA) where: Base-Base interactions energy: -144.191 where: short stacking energy: -82.932 Base-Backbone interact. energy: -0.235 local terms energy: -93.071951 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -235.130248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.130248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.133879 (E_RNA) where: Base-Base interactions energy: -145.410 where: short stacking energy: -76.516 Base-Backbone interact. energy: -0.034 local terms energy: -89.689560 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -18.976 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: 255 Temperature: 1.150000 Total energy: -203.095684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.095684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.095684 (E_RNA) where: Base-Base interactions energy: -132.368 where: short stacking energy: -51.116 Base-Backbone interact. energy: -2.276 local terms energy: -68.451466 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -3.855 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -196.318588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.318588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.380031 (E_RNA) where: Base-Base interactions energy: -111.905 where: short stacking energy: -60.267 Base-Backbone interact. energy: -0.063 local terms energy: -84.411765 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -181.014015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.014015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.474241 (E_RNA) where: Base-Base interactions energy: -99.238 where: short stacking energy: -53.634 Base-Backbone interact. energy: 0.263 local terms energy: -82.500113 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: 0.460 (S_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: 255 Temperature: 1.300000 Total energy: -189.837008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.837008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.866114 (E_RNA) where: Base-Base interactions energy: -119.009 where: short stacking energy: -55.981 Base-Backbone interact. energy: -0.925 local terms energy: -69.932482 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -5.875 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: 255 Temperature: 1.350000 Total energy: -194.728948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.728948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.975858 (E_RNA) where: Base-Base interactions energy: -122.568 where: short stacking energy: -63.086 Base-Backbone interact. energy: -1.003 local terms energy: -73.404414 where: bonds (distance) C4'-P energy: -7.450 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -273.510616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.510616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.536009 (E_RNA) where: Base-Base interactions energy: -170.841 where: short stacking energy: -101.916 Base-Backbone interact. energy: -0.450 local terms energy: -102.244950 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -256.626880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.626880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.641825 (E_RNA) where: Base-Base interactions energy: -169.558 where: short stacking energy: -85.427 Base-Backbone interact. energy: -0.243 local terms energy: -86.841708 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -17.135 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -244.758861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.758861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.758861 (E_RNA) where: Base-Base interactions energy: -156.313 where: short stacking energy: -88.728 Base-Backbone interact. energy: -0.742 local terms energy: -87.704214 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -223.887661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.887661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.661641 (E_RNA) where: Base-Base interactions energy: -130.565 where: short stacking energy: -73.612 Base-Backbone interact. energy: -0.774 local terms energy: -95.322047 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -19.718 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: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -215.690856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.690856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.773343 (E_RNA) where: Base-Base interactions energy: -139.479 where: short stacking energy: -73.278 Base-Backbone interact. energy: -0.192 local terms energy: -76.102370 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -242.035744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.035744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.124380 (E_RNA) where: Base-Base interactions energy: -142.593 where: short stacking energy: -84.782 Base-Backbone interact. energy: 0.963 local terms energy: -100.494355 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -191.819686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.819686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.819686 (E_RNA) where: Base-Base interactions energy: -125.624 where: short stacking energy: -67.270 Base-Backbone interact. energy: -0.578 local terms energy: -65.618595 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -172.470131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.470131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.482282 (E_RNA) where: Base-Base interactions energy: -104.200 where: short stacking energy: -54.787 Base-Backbone interact. energy: 4.533 local terms energy: -72.814936 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -181.118348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.118348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.161822 (E_RNA) where: Base-Base interactions energy: -112.992 where: short stacking energy: -53.395 Base-Backbone interact. energy: 0.735 local terms energy: -68.904492 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -163.844392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.844392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.844392 (E_RNA) where: Base-Base interactions energy: -111.454 where: short stacking energy: -52.227 Base-Backbone interact. energy: -0.097 local terms energy: -52.293748 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -2.694 tors. eta vs tors. theta energy: -5.175 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: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -280.745765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.745765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.787733 (E_RNA) where: Base-Base interactions energy: -181.891 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.075 local terms energy: -98.821642 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -25.861 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: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -276.269442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.269442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.323096 (E_RNA) where: Base-Base interactions energy: -178.286 where: short stacking energy: -78.707 Base-Backbone interact. energy: 0.765 local terms energy: -98.802057 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -19.792 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -244.051493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.051493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.080569 (E_RNA) where: Base-Base interactions energy: -153.986 where: short stacking energy: -88.014 Base-Backbone interact. energy: -0.094 local terms energy: -90.001044 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -231.988368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.988368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.029412 (E_RNA) where: Base-Base interactions energy: -148.607 where: short stacking energy: -79.165 Base-Backbone interact. energy: -0.276 local terms energy: -83.146864 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -14.999 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: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -232.824137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.824137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.821716 (E_RNA) where: Base-Base interactions energy: -155.063 where: short stacking energy: -78.410 Base-Backbone interact. energy: -0.425 local terms energy: -79.334202 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -18.554 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -207.823594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.823594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.851432 (E_RNA) where: Base-Base interactions energy: -127.805 where: short stacking energy: -65.483 Base-Backbone interact. energy: -0.201 local terms energy: -79.844930 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -222.368552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.368552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.403256 (E_RNA) where: Base-Base interactions energy: -130.784 where: short stacking energy: -64.604 Base-Backbone interact. energy: 0.751 local terms energy: -92.370431 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -197.260385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.260385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.222815 (E_RNA) where: Base-Base interactions energy: -106.236 where: short stacking energy: -57.446 Base-Backbone interact. energy: 0.501 local terms energy: -93.487778 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -162.747842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.747842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.813735 (E_RNA) where: Base-Base interactions energy: -90.839 where: short stacking energy: -53.263 Base-Backbone interact. energy: -0.161 local terms energy: -71.813963 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -180.799163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.799163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.853704 (E_RNA) where: Base-Base interactions energy: -114.992 where: short stacking energy: -55.264 Base-Backbone interact. energy: -0.402 local terms energy: -65.459949 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -275.349748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.349748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.349748 (E_RNA) where: Base-Base interactions energy: -169.916 where: short stacking energy: -96.509 Base-Backbone interact. energy: -0.017 local terms energy: -105.416943 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -278.194193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.194193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.194193 (E_RNA) where: Base-Base interactions energy: -185.462 where: short stacking energy: -83.674 Base-Backbone interact. energy: -0.268 local terms energy: -92.463642 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -21.334 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: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -240.348228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.348228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.348228 (E_RNA) where: Base-Base interactions energy: -138.867 where: short stacking energy: -83.002 Base-Backbone interact. energy: -0.125 local terms energy: -101.356576 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -20.675 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: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -225.505873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.505873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.595806 (E_RNA) where: Base-Base interactions energy: -147.692 where: short stacking energy: -58.493 Base-Backbone interact. energy: -0.353 local terms energy: -77.550244 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -5.735 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -241.631436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.631436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.749302 (E_RNA) where: Base-Base interactions energy: -151.738 where: short stacking energy: -90.267 Base-Backbone interact. energy: -0.215 local terms energy: -91.796917 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -202.166871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.166871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.166871 (E_RNA) where: Base-Base interactions energy: -118.837 where: short stacking energy: -64.797 Base-Backbone interact. energy: -0.264 local terms energy: -83.065190 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -15.267 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: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -212.154447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.154447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.157359 (E_RNA) where: Base-Base interactions energy: -135.055 where: short stacking energy: -66.284 Base-Backbone interact. energy: -0.968 local terms energy: -77.134279 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -11.370 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: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -199.024560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.024560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.033277 (E_RNA) where: Base-Base interactions energy: -117.848 where: short stacking energy: -57.261 Base-Backbone interact. energy: -0.392 local terms energy: -80.793717 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -173.517995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.517995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.546589 (E_RNA) where: Base-Base interactions energy: -105.847 where: short stacking energy: -61.110 Base-Backbone interact. energy: -0.250 local terms energy: -67.449735 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -12.356 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: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -168.321072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.321072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.413278 (E_RNA) where: Base-Base interactions energy: -99.177 where: short stacking energy: -48.377 Base-Backbone interact. energy: -0.305 local terms energy: -68.931248 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -280.034925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.034925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.034925 (E_RNA) where: Base-Base interactions energy: -173.890 where: short stacking energy: -104.359 Base-Backbone interact. energy: -0.046 local terms energy: -106.098751 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -28.072 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: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -291.620809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.620809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.620809 (E_RNA) where: Base-Base interactions energy: -199.875 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.158 local terms energy: -91.587415 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -21.217 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: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -261.296098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.296098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.296098 (E_RNA) where: Base-Base interactions energy: -160.300 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.039 local terms energy: -100.957501 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -23.126 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: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -228.023480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.023480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.208205 (E_RNA) where: Base-Base interactions energy: -141.064 where: short stacking energy: -83.724 Base-Backbone interact. energy: -0.766 local terms energy: -88.377459 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -232.360519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.360519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.836847 (E_RNA) where: Base-Base interactions energy: -139.993 where: short stacking energy: -73.426 Base-Backbone interact. energy: -0.337 local terms energy: -92.506321 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -13.114 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -221.025186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.025186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.705202 (E_RNA) where: Base-Base interactions energy: -133.607 where: short stacking energy: -74.148 Base-Backbone interact. energy: -0.304 local terms energy: -89.794401 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -172.159639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.159639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.178779 (E_RNA) where: Base-Base interactions energy: -101.750 where: short stacking energy: -48.485 Base-Backbone interact. energy: -0.683 local terms energy: -69.745902 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -5.132 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: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -201.863219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.863219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.243241 (E_RNA) where: Base-Base interactions energy: -124.750 where: short stacking energy: -68.149 Base-Backbone interact. energy: -0.214 local terms energy: -79.278824 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -168.506039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.506039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.131050 (E_RNA) where: Base-Base interactions energy: -101.756 where: short stacking energy: -54.555 Base-Backbone interact. energy: -0.159 local terms energy: -68.216633 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -157.567867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.567867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.655276 (E_RNA) where: Base-Base interactions energy: -90.616 where: short stacking energy: -41.617 Base-Backbone interact. energy: 0.191 local terms energy: -67.230384 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -2.351 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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -292.497808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.497808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.506280 (E_RNA) where: Base-Base interactions energy: -187.090 where: short stacking energy: -98.248 Base-Backbone interact. energy: -0.466 local terms energy: -104.949910 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -24.030 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: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -266.255826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.255826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.296201 (E_RNA) where: Base-Base interactions energy: -159.294 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.055 local terms energy: -106.947250 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -258.491800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.491800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.491800 (E_RNA) where: Base-Base interactions energy: -153.938 where: short stacking energy: -83.279 Base-Backbone interact. energy: -0.078 local terms energy: -104.476211 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -26.875 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -223.882211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.882211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.968144 (E_RNA) where: Base-Base interactions energy: -138.471 where: short stacking energy: -82.434 Base-Backbone interact. energy: -0.156 local terms energy: -87.340979 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -243.521091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.521091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.830993 (E_RNA) where: Base-Base interactions energy: -157.020 where: short stacking energy: -74.980 Base-Backbone interact. energy: -0.485 local terms energy: -86.326293 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -17.395 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: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -235.152846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.152846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.635020 (E_RNA) where: Base-Base interactions energy: -154.350 where: short stacking energy: -91.873 Base-Backbone interact. energy: -0.098 local terms energy: -83.186390 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -176.858833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.858833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.752735 (E_RNA) where: Base-Base interactions energy: -98.052 where: short stacking energy: -51.195 Base-Backbone interact. energy: -0.168 local terms energy: -80.532871 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -6.094 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: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -210.672301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.672301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.748274 (E_RNA) where: Base-Base interactions energy: -133.332 where: short stacking energy: -66.698 Base-Backbone interact. energy: -0.378 local terms energy: -77.037918 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -14.135 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: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -180.925757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.925757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.118055 (E_RNA) where: Base-Base interactions energy: -107.919 where: short stacking energy: -52.740 Base-Backbone interact. energy: -0.982 local terms energy: -72.216719 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -4.810 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -151.705530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.705530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.696444 (E_RNA) where: Base-Base interactions energy: -89.536 where: short stacking energy: -44.444 Base-Backbone interact. energy: -0.141 local terms energy: -64.019319 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -293.076087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.076087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.131943 (E_RNA) where: Base-Base interactions energy: -191.659 where: short stacking energy: -99.583 Base-Backbone interact. energy: -0.726 local terms energy: -100.746730 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -277.336929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.336929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.420031 (E_RNA) where: Base-Base interactions energy: -177.536 where: short stacking energy: -109.701 Base-Backbone interact. energy: -0.014 local terms energy: -99.870231 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -253.249250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.249250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.249250 (E_RNA) where: Base-Base interactions energy: -151.070 where: short stacking energy: -98.252 Base-Backbone interact. energy: -0.146 local terms energy: -102.032944 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -27.290 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: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -253.152786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.152786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.167890 (E_RNA) where: Base-Base interactions energy: -149.075 where: short stacking energy: -85.165 Base-Backbone interact. energy: -0.325 local terms energy: -103.767761 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -21.408 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -199.912614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.912614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.846052 (E_RNA) where: Base-Base interactions energy: -119.645 where: short stacking energy: -61.949 Base-Backbone interact. energy: -0.425 local terms energy: -81.775309 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -215.752269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.752269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.560121 (E_RNA) where: Base-Base interactions energy: -136.802 where: short stacking energy: -75.007 Base-Backbone interact. energy: -0.110 local terms energy: -80.648523 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -16.477 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: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -206.455313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.455313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.338547 (E_RNA) where: Base-Base interactions energy: -130.093 where: short stacking energy: -59.176 Base-Backbone interact. energy: 1.401 local terms energy: -79.647275 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -13.026 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: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -182.644591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.644591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.663402 (E_RNA) where: Base-Base interactions energy: -100.302 where: short stacking energy: -50.536 Base-Backbone interact. energy: 0.674 local terms energy: -83.035577 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -181.917867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.917867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.930030 (E_RNA) where: Base-Base interactions energy: -114.263 where: short stacking energy: -54.917 Base-Backbone interact. energy: -0.201 local terms energy: -67.466056 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -163.185549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.185549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.701020 (E_RNA) where: Base-Base interactions energy: -98.997 where: short stacking energy: -46.010 Base-Backbone interact. energy: 0.277 local terms energy: -65.980725 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -297.671209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.671209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.704084 (E_RNA) where: Base-Base interactions energy: -183.175 where: short stacking energy: -111.460 Base-Backbone interact. energy: -0.158 local terms energy: -114.371783 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -284.810123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.810123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.812323 (E_RNA) where: Base-Base interactions energy: -180.314 where: short stacking energy: -87.243 Base-Backbone interact. energy: -0.278 local terms energy: -104.220523 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -22.835 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: 262 Temperature: 1.000000 Total energy: -248.983828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.983828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.165679 (E_RNA) where: Base-Base interactions energy: -148.314 where: short stacking energy: -83.661 Base-Backbone interact. energy: -0.351 local terms energy: -100.500475 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -21.102 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -219.193443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.193443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.262644 (E_RNA) where: Base-Base interactions energy: -126.868 where: short stacking energy: -71.842 Base-Backbone interact. energy: -0.491 local terms energy: -91.903707 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -205.786316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.786316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.574412 (E_RNA) where: Base-Base interactions energy: -125.032 where: short stacking energy: -71.285 Base-Backbone interact. energy: -0.135 local terms energy: -82.406963 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -13.119 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: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -193.763346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.763346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.980595 (E_RNA) where: Base-Base interactions energy: -116.893 where: short stacking energy: -54.224 Base-Backbone interact. energy: -0.295 local terms energy: -78.792593 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -12.604 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -178.899627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.899627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.899627 (E_RNA) where: Base-Base interactions energy: -105.762 where: short stacking energy: -58.318 Base-Backbone interact. energy: -0.535 local terms energy: -72.601859 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -18.293 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -165.168885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.168885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.727866 (E_RNA) where: Base-Base interactions energy: -97.081 where: short stacking energy: -45.601 Base-Backbone interact. energy: 1.189 local terms energy: -70.835805 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -6.104 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: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -174.430325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.430325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.454654 (E_RNA) where: Base-Base interactions energy: -97.060 where: short stacking energy: -51.315 Base-Backbone interact. energy: 0.690 local terms energy: -78.084920 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -9.021 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -163.931733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.931733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.958750 (E_RNA) where: Base-Base interactions energy: -89.710 where: short stacking energy: -44.902 Base-Backbone interact. energy: 0.864 local terms energy: -75.112982 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -5.663 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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -289.454222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.454222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.454222 (E_RNA) where: Base-Base interactions energy: -182.924 where: short stacking energy: -99.022 Base-Backbone interact. energy: -0.014 local terms energy: -106.516548 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -25.990 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: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -281.877792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.877792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.909881 (E_RNA) where: Base-Base interactions energy: -187.249 where: short stacking energy: -82.886 Base-Backbone interact. energy: -0.603 local terms energy: -94.057871 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -261.194135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.194135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.194135 (E_RNA) where: Base-Base interactions energy: -165.568 where: short stacking energy: -94.662 Base-Backbone interact. energy: -0.201 local terms energy: -95.424541 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -244.732154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.732154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.770213 (E_RNA) where: Base-Base interactions energy: -153.340 where: short stacking energy: -88.516 Base-Backbone interact. energy: -0.129 local terms energy: -91.300990 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -18.759 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: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -242.403486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.403486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.243376 (E_RNA) where: Base-Base interactions energy: -152.772 where: short stacking energy: -72.460 Base-Backbone interact. energy: -1.175 local terms energy: -90.295461 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -21.170 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -184.573965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.573965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.736963 (E_RNA) where: Base-Base interactions energy: -111.878 where: short stacking energy: -57.163 Base-Backbone interact. energy: 2.118 local terms energy: -75.976567 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -9.530 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -181.332080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.332080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.627689 (E_RNA) where: Base-Base interactions energy: -103.299 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.020 local terms energy: -78.308087 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -212.768712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.768712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.768712 (E_RNA) where: Base-Base interactions energy: -133.691 where: short stacking energy: -68.614 Base-Backbone interact. energy: -0.339 local terms energy: -78.738192 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -172.296477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.296477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.400682 (E_RNA) where: Base-Base interactions energy: -93.080 where: short stacking energy: -51.415 Base-Backbone interact. energy: -0.354 local terms energy: -78.966146 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -11.341 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -166.049921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.049921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.121982 (E_RNA) where: Base-Base interactions energy: -91.302 where: short stacking energy: -50.090 Base-Backbone interact. energy: -0.191 local terms energy: -74.628779 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -8.908 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: 264 Temperature: 0.900000 Total energy: -288.719966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.719966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.719966 (E_RNA) where: Base-Base interactions energy: -181.509 where: short stacking energy: -108.638 Base-Backbone interact. energy: 0.215 local terms energy: -107.426210 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -29.706 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: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -290.283909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.283909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.406450 (E_RNA) where: Base-Base interactions energy: -195.481 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.661 local terms energy: -94.264489 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -259.891697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.891697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.891697 (E_RNA) where: Base-Base interactions energy: -155.779 where: short stacking energy: -95.445 Base-Backbone interact. energy: -0.403 local terms energy: -103.709356 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -25.468 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: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -237.102812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.102812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.130477 (E_RNA) where: Base-Base interactions energy: -140.275 where: short stacking energy: -82.076 Base-Backbone interact. energy: 0.416 local terms energy: -97.271050 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -224.461159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.461159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.230674 (E_RNA) where: Base-Base interactions energy: -143.099 where: short stacking energy: -79.484 Base-Backbone interact. energy: -0.045 local terms energy: -83.086467 where: bonds (distance) C4'-P energy: -9.409 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -206.657525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.657525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.447771 (E_RNA) where: Base-Base interactions energy: -122.554 where: short stacking energy: -62.206 Base-Backbone interact. energy: -0.124 local terms energy: -85.770371 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -12.067 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: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -214.723403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.723403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.723403 (E_RNA) where: Base-Base interactions energy: -134.408 where: short stacking energy: -64.546 Base-Backbone interact. energy: -0.253 local terms energy: -80.062478 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -14.387 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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -164.186231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.186231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.208106 (E_RNA) where: Base-Base interactions energy: -96.638 where: short stacking energy: -45.878 Base-Backbone interact. energy: -1.415 local terms energy: -66.155414 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -3.157 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: 264 Temperature: 1.300000 Total energy: -176.387799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.387799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.387799 (E_RNA) where: Base-Base interactions energy: -93.649 where: short stacking energy: -43.698 Base-Backbone interact. energy: -0.075 local terms energy: -82.663756 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -11.823 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -184.446691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.446691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.482909 (E_RNA) where: Base-Base interactions energy: -111.465 where: short stacking energy: -52.155 Base-Backbone interact. energy: -0.227 local terms energy: -72.791362 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -11.787 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: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -276.163740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.163740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.751715 (E_RNA) where: Base-Base interactions energy: -182.143 where: short stacking energy: -95.611 Base-Backbone interact. energy: -0.061 local terms energy: -94.547047 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -274.802938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.802938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.828444 (E_RNA) where: Base-Base interactions energy: -178.655 where: short stacking energy: -81.286 Base-Backbone interact. energy: -0.319 local terms energy: -95.855005 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -243.409369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.409369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.456805 (E_RNA) where: Base-Base interactions energy: -153.632 where: short stacking energy: -84.659 Base-Backbone interact. energy: -0.137 local terms energy: -89.687546 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -239.916955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.916955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.277934 (E_RNA) where: Base-Base interactions energy: -158.877 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.284 local terms energy: -83.116012 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -228.015687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.015687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.015687 (E_RNA) where: Base-Base interactions energy: -147.944 where: short stacking energy: -83.758 Base-Backbone interact. energy: -0.454 local terms energy: -79.617389 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -20.462 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: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -224.416252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.416252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.416252 (E_RNA) where: Base-Base interactions energy: -132.575 where: short stacking energy: -71.859 Base-Backbone interact. energy: -0.075 local terms energy: -91.766399 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -19.571 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -203.759271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.759271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.384850 (E_RNA) where: Base-Base interactions energy: -128.593 where: short stacking energy: -64.620 Base-Backbone interact. energy: 0.467 local terms energy: -77.258468 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -194.610473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.610473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.739207 (E_RNA) where: Base-Base interactions energy: -118.606 where: short stacking energy: -61.348 Base-Backbone interact. energy: -0.093 local terms energy: -78.040072 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -178.304855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.304855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.345262 (E_RNA) where: Base-Base interactions energy: -114.351 where: short stacking energy: -53.871 Base-Backbone interact. energy: 0.571 local terms energy: -64.566023 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -0.571 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -184.090705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.090705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.199693 (E_RNA) where: Base-Base interactions energy: -106.055 where: short stacking energy: -50.113 Base-Backbone interact. energy: -0.053 local terms energy: -78.092502 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -9.124 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: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -296.750460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.750460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.954872 (E_RNA) where: Base-Base interactions energy: -190.440 where: short stacking energy: -112.772 Base-Backbone interact. energy: -0.007 local terms energy: -106.507155 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -29.433 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: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -271.879645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.879645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.895054 (E_RNA) where: Base-Base interactions energy: -173.805 where: short stacking energy: -87.956 Base-Backbone interact. energy: -0.167 local terms energy: -97.923545 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -21.664 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: 266 Temperature: 1.000000 Total energy: -267.869126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.869126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.882271 (E_RNA) where: Base-Base interactions energy: -165.175 where: short stacking energy: -94.220 Base-Backbone interact. energy: -0.147 local terms energy: -102.559715 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -26.858 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: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -202.201272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.201272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.213699 (E_RNA) where: Base-Base interactions energy: -114.743 where: short stacking energy: -71.974 Base-Backbone interact. energy: -0.430 local terms energy: -87.040533 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -13.753 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: 266 Temperature: 1.100000 Total energy: -221.541398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.541398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.582715 (E_RNA) where: Base-Base interactions energy: -134.481 where: short stacking energy: -70.771 Base-Backbone interact. energy: -1.130 local terms energy: -85.972326 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -13.355 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: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -227.541544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.541544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.675312 (E_RNA) where: Base-Base interactions energy: -131.873 where: short stacking energy: -74.751 Base-Backbone interact. energy: -0.347 local terms energy: -95.455367 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -17.710 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: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -202.438070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.438070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.803990 (E_RNA) where: Base-Base interactions energy: -130.351 where: short stacking energy: -65.216 Base-Backbone interact. energy: -0.286 local terms energy: -74.167472 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -179.310186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.310186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.740660 (E_RNA) where: Base-Base interactions energy: -108.937 where: short stacking energy: -59.600 Base-Backbone interact. energy: -0.104 local terms energy: -71.699723 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -6.830 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: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -170.694860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.694860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.854125 (E_RNA) where: Base-Base interactions energy: -104.198 where: short stacking energy: -63.137 Base-Backbone interact. energy: -0.119 local terms energy: -66.537011 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -4.114 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: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -168.447130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.447130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.601779 (E_RNA) where: Base-Base interactions energy: -93.125 where: short stacking energy: -44.929 Base-Backbone interact. energy: 0.906 local terms energy: -78.382725 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -278.427469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.427469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.437049 (E_RNA) where: Base-Base interactions energy: -170.996 where: short stacking energy: -103.040 Base-Backbone interact. energy: -0.112 local terms energy: -107.328518 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -29.611 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: 267 Temperature: 0.950000 Total energy: -285.060147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.060147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.133063 (E_RNA) where: Base-Base interactions energy: -181.870 where: short stacking energy: -92.263 Base-Backbone interact. energy: -0.411 local terms energy: -102.852962 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -273.844041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.844041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.893447 (E_RNA) where: Base-Base interactions energy: -182.156 where: short stacking energy: -85.443 Base-Backbone interact. energy: -0.111 local terms energy: -91.626599 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -229.285497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.285497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.285497 (E_RNA) where: Base-Base interactions energy: -136.033 where: short stacking energy: -72.332 Base-Backbone interact. energy: -0.095 local terms energy: -93.157990 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -14.561 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -217.652215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.652215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.741683 (E_RNA) where: Base-Base interactions energy: -133.258 where: short stacking energy: -71.443 Base-Backbone interact. energy: -0.250 local terms energy: -84.234063 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -13.088 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: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -222.141899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.141899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.889737 (E_RNA) where: Base-Base interactions energy: -124.761 where: short stacking energy: -75.379 Base-Backbone interact. energy: -0.189 local terms energy: -98.940253 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -15.980 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: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -211.767969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.767969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.886628 (E_RNA) where: Base-Base interactions energy: -122.577 where: short stacking energy: -65.343 Base-Backbone interact. energy: -0.714 local terms energy: -88.595775 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -202.169422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.169422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.486249 (E_RNA) where: Base-Base interactions energy: -119.698 where: short stacking energy: -46.682 Base-Backbone interact. energy: -0.570 local terms energy: -82.218296 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.317 (S_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: -176.957129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.957129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.014984 (E_RNA) where: Base-Base interactions energy: -106.020 where: short stacking energy: -51.349 Base-Backbone interact. energy: -0.151 local terms energy: -70.844018 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -173.594364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.594364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.677416 (E_RNA) where: Base-Base interactions energy: -104.704 where: short stacking energy: -52.323 Base-Backbone interact. energy: -0.779 local terms energy: -70.194147 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -281.126922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.126922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.155909 (E_RNA) where: Base-Base interactions energy: -178.465 where: short stacking energy: -99.999 Base-Backbone interact. energy: -0.068 local terms energy: -102.622789 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -272.065783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.065783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.065783 (E_RNA) where: Base-Base interactions energy: -174.820 where: short stacking energy: -88.875 Base-Backbone interact. energy: -0.218 local terms energy: -97.027963 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -270.999876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.999876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.999876 (E_RNA) where: Base-Base interactions energy: -178.165 where: short stacking energy: -85.140 Base-Backbone interact. energy: -0.054 local terms energy: -92.780868 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -202.537786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.537786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.337756 (E_RNA) where: Base-Base interactions energy: -115.110 where: short stacking energy: -59.329 Base-Backbone interact. energy: -0.316 local terms energy: -87.912085 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -224.122875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.122875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.887952 (E_RNA) where: Base-Base interactions energy: -137.637 where: short stacking energy: -61.891 Base-Backbone interact. energy: -0.181 local terms energy: -88.070218 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -211.831007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.831007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.885315 (E_RNA) where: Base-Base interactions energy: -126.855 where: short stacking energy: -68.120 Base-Backbone interact. energy: -0.258 local terms energy: -84.771752 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -225.613830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.613830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.083044 (E_RNA) where: Base-Base interactions energy: -140.036 where: short stacking energy: -75.115 Base-Backbone interact. energy: 0.380 local terms energy: -86.427434 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -220.237998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.237998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.066207 (E_RNA) where: Base-Base interactions energy: -140.085 where: short stacking energy: -70.596 Base-Backbone interact. energy: -0.903 local terms energy: -81.077676 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -168.675578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.675578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.691453 (E_RNA) where: Base-Base interactions energy: -88.916 where: short stacking energy: -51.928 Base-Backbone interact. energy: -0.384 local terms energy: -79.390951 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -171.330861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.330861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.534864 (E_RNA) where: Base-Base interactions energy: -119.697 where: short stacking energy: -40.627 Base-Backbone interact. energy: -0.424 local terms energy: -53.414645 where: bonds (distance) C4'-P energy: -5.042 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -1.458 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -275.276309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.276309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.344410 (E_RNA) where: Base-Base interactions energy: -167.446 where: short stacking energy: -93.439 Base-Backbone interact. energy: -0.004 local terms energy: -107.894103 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -265.064685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.064685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.065721 (E_RNA) where: Base-Base interactions energy: -162.128 where: short stacking energy: -83.528 Base-Backbone interact. energy: 0.599 local terms energy: -103.536406 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -18.209 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: 269 Temperature: 1.000000 Total energy: -285.432749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.432749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.444422 (E_RNA) where: Base-Base interactions energy: -187.246 where: short stacking energy: -96.066 Base-Backbone interact. energy: -0.379 local terms energy: -97.819373 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -216.088984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.088984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.123356 (E_RNA) where: Base-Base interactions energy: -128.660 where: short stacking energy: -69.352 Base-Backbone interact. energy: -0.361 local terms energy: -87.102889 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -16.142 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -213.874017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.874017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.244324 (E_RNA) where: Base-Base interactions energy: -126.768 where: short stacking energy: -78.482 Base-Backbone interact. energy: -0.624 local terms energy: -87.851981 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -16.885 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: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -212.783133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.783133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.810005 (E_RNA) where: Base-Base interactions energy: -123.149 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.708 local terms energy: -88.952148 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -14.033 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: 269 Temperature: 1.200000 Total energy: -222.786287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.786287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.820470 (E_RNA) where: Base-Base interactions energy: -135.818 where: short stacking energy: -72.619 Base-Backbone interact. energy: 1.348 local terms energy: -88.350381 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -16.850 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: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -199.367109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.367109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.502719 (E_RNA) where: Base-Base interactions energy: -114.089 where: short stacking energy: -67.884 Base-Backbone interact. energy: -0.150 local terms energy: -85.263212 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -16.254 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: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -201.538453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.538453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.544378 (E_RNA) where: Base-Base interactions energy: -124.999 where: short stacking energy: -60.077 Base-Backbone interact. energy: -0.073 local terms energy: -78.472772 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -10.989 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: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -177.230838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.230838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.296763 (E_RNA) where: Base-Base interactions energy: -101.700 where: short stacking energy: -48.280 Base-Backbone interact. energy: 1.311 local terms energy: -76.907331 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -7.619 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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -275.070764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.070764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.070764 (E_RNA) where: Base-Base interactions energy: -171.453 where: short stacking energy: -99.171 Base-Backbone interact. energy: -0.599 local terms energy: -103.018403 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -282.058193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.058193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.063139 (E_RNA) where: Base-Base interactions energy: -179.089 where: short stacking energy: -106.257 Base-Backbone interact. energy: 0.038 local terms energy: -103.012152 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -260.390250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.390250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.390250 (E_RNA) where: Base-Base interactions energy: -167.644 where: short stacking energy: -71.176 Base-Backbone interact. energy: 0.789 local terms energy: -93.535649 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -221.603065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.603065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.805847 (E_RNA) where: Base-Base interactions energy: -136.190 where: short stacking energy: -74.790 Base-Backbone interact. energy: -0.316 local terms energy: -85.299507 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -233.272186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.272186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.272186 (E_RNA) where: Base-Base interactions energy: -151.392 where: short stacking energy: -81.381 Base-Backbone interact. energy: -0.281 local terms energy: -81.599358 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -19.668 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: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -195.170875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.170875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.963334 (E_RNA) where: Base-Base interactions energy: -128.196 where: short stacking energy: -53.551 Base-Backbone interact. energy: -0.817 local terms energy: -67.950073 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -223.344527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.344527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.344527 (E_RNA) where: Base-Base interactions energy: -129.923 where: short stacking energy: -60.194 Base-Backbone interact. energy: 1.481 local terms energy: -94.901870 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -199.144200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.144200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.162780 (E_RNA) where: Base-Base interactions energy: -118.158 where: short stacking energy: -68.754 Base-Backbone interact. energy: -0.034 local terms energy: -80.970441 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -173.550672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.550672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.198849 (E_RNA) where: Base-Base interactions energy: -105.155 where: short stacking energy: -53.006 Base-Backbone interact. energy: -0.125 local terms energy: -69.918798 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -171.822945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.822945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.926989 (E_RNA) where: Base-Base interactions energy: -100.778 where: short stacking energy: -52.515 Base-Backbone interact. energy: 0.660 local terms energy: -71.808910 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -283.406127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.406127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.406127 (E_RNA) where: Base-Base interactions energy: -174.176 where: short stacking energy: -108.949 Base-Backbone interact. energy: -0.283 local terms energy: -108.947133 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -28.950 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: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -275.427783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.427783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.427783 (E_RNA) where: Base-Base interactions energy: -177.477 where: short stacking energy: -91.350 Base-Backbone interact. energy: -0.277 local terms energy: -97.673838 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -254.731441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.731441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.731441 (E_RNA) where: Base-Base interactions energy: -156.106 where: short stacking energy: -86.934 Base-Backbone interact. energy: -0.052 local terms energy: -98.573175 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -19.086 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -260.139961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.139961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.146757 (E_RNA) where: Base-Base interactions energy: -157.643 where: short stacking energy: -82.515 Base-Backbone interact. energy: -0.943 local terms energy: -101.560192 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -209.792322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.792322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.877669 (E_RNA) where: Base-Base interactions energy: -128.072 where: short stacking energy: -57.696 Base-Backbone interact. energy: -0.648 local terms energy: -81.157734 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -11.341 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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -219.380054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.380054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.591419 (E_RNA) where: Base-Base interactions energy: -133.522 where: short stacking energy: -71.497 Base-Backbone interact. energy: -0.125 local terms energy: -85.944492 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -13.819 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: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -181.337721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.337721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.130796 (E_RNA) where: Base-Base interactions energy: -110.628 where: short stacking energy: -53.934 Base-Backbone interact. energy: -0.124 local terms energy: -72.378724 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -4.296 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -184.747737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.747737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.747737 (E_RNA) where: Base-Base interactions energy: -112.311 where: short stacking energy: -55.968 Base-Backbone interact. energy: 1.978 local terms energy: -74.414886 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -170.068239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.068239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.330631 (E_RNA) where: Base-Base interactions energy: -99.683 where: short stacking energy: -53.417 Base-Backbone interact. energy: -0.184 local terms energy: -70.463141 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -3.640 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: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -148.109463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.109463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.126895 (E_RNA) where: Base-Base interactions energy: -83.223 where: short stacking energy: -41.101 Base-Backbone interact. energy: 0.956 local terms energy: -65.859539 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -280.405557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.405557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.405557 (E_RNA) where: Base-Base interactions energy: -174.099 where: short stacking energy: -101.008 Base-Backbone interact. energy: -0.597 local terms energy: -105.710425 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -280.929061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.929061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.988932 (E_RNA) where: Base-Base interactions energy: -184.295 where: short stacking energy: -81.088 Base-Backbone interact. energy: -0.310 local terms energy: -96.383893 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -273.880448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.880448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.910486 (E_RNA) where: Base-Base interactions energy: -171.141 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.478 local terms energy: -102.291190 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -277.888530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.888530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.888530 (E_RNA) where: Base-Base interactions energy: -176.809 where: short stacking energy: -96.865 Base-Backbone interact. energy: -0.003 local terms energy: -101.075981 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -28.965 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -212.928036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.928036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.187323 (E_RNA) where: Base-Base interactions energy: -128.581 where: short stacking energy: -64.053 Base-Backbone interact. energy: -0.313 local terms energy: -84.293847 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -16.115 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: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -222.537753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.537753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.608750 (E_RNA) where: Base-Base interactions energy: -137.752 where: short stacking energy: -72.280 Base-Backbone interact. energy: -0.198 local terms energy: -84.658990 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -16.134 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -193.572221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.572221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.499037 (E_RNA) where: Base-Base interactions energy: -131.399 where: short stacking energy: -70.855 Base-Backbone interact. energy: -0.008 local terms energy: -64.092002 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -183.752735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.752735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.752735 (E_RNA) where: Base-Base interactions energy: -111.179 where: short stacking energy: -64.181 Base-Backbone interact. energy: -0.504 local terms energy: -72.069752 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -12.521 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: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -168.475538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.475538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.580118 (E_RNA) where: Base-Base interactions energy: -96.082 where: short stacking energy: -43.196 Base-Backbone interact. energy: -0.393 local terms energy: -72.105689 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -7.452 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: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -181.653261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.653261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.542493 (E_RNA) where: Base-Base interactions energy: -109.377 where: short stacking energy: -53.902 Base-Backbone interact. energy: 0.818 local terms energy: -74.983339 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -10.158 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: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -299.450741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.450741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.458476 (E_RNA) where: Base-Base interactions energy: -181.563 where: short stacking energy: -109.928 Base-Backbone interact. energy: 0.159 local terms energy: -118.055040 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -274.060972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.060972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.112529 (E_RNA) where: Base-Base interactions energy: -170.155 where: short stacking energy: -83.508 Base-Backbone interact. energy: -0.354 local terms energy: -103.604200 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -285.248409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.248409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.339820 (E_RNA) where: Base-Base interactions energy: -186.219 where: short stacking energy: -93.219 Base-Backbone interact. energy: -0.708 local terms energy: -98.412343 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -217.126386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.126386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.177179 (E_RNA) where: Base-Base interactions energy: -118.954 where: short stacking energy: -64.320 Base-Backbone interact. energy: -1.019 local terms energy: -97.204346 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -236.800348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.800348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.800348 (E_RNA) where: Base-Base interactions energy: -143.198 where: short stacking energy: -70.479 Base-Backbone interact. energy: -0.006 local terms energy: -93.595989 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -17.390 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: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -207.906134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.906134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.975831 (E_RNA) where: Base-Base interactions energy: -127.635 where: short stacking energy: -79.435 Base-Backbone interact. energy: 0.198 local terms energy: -81.539154 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -13.067 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -195.768618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.768618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.805621 (E_RNA) where: Base-Base interactions energy: -124.385 where: short stacking energy: -57.117 Base-Backbone interact. energy: 1.440 local terms energy: -72.860919 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -17.485 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: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -165.355077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.355077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.355201 (E_RNA) where: Base-Base interactions energy: -90.982 where: short stacking energy: -44.468 Base-Backbone interact. energy: -0.416 local terms energy: -73.958064 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -7.191 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: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -178.490783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.490783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.832471 (E_RNA) where: Base-Base interactions energy: -98.497 where: short stacking energy: -56.799 Base-Backbone interact. energy: -0.458 local terms energy: -79.877738 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -8.582 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: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -174.935512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.935512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.962163 (E_RNA) where: Base-Base interactions energy: -105.648 where: short stacking energy: -45.737 Base-Backbone interact. energy: 1.427 local terms energy: -71.741966 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -282.651490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.651490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.807619 (E_RNA) where: Base-Base interactions energy: -172.703 where: short stacking energy: -110.292 Base-Backbone interact. energy: -0.051 local terms energy: -110.053355 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -283.861292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.861292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.861292 (E_RNA) where: Base-Base interactions energy: -174.442 where: short stacking energy: -103.056 Base-Backbone interact. energy: -0.007 local terms energy: -109.411965 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -31.254 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: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -269.628766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.628766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.631085 (E_RNA) where: Base-Base interactions energy: -170.682 where: short stacking energy: -92.165 Base-Backbone interact. energy: -0.559 local terms energy: -98.390714 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -22.667 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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -233.276683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.276683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.276683 (E_RNA) where: Base-Base interactions energy: -141.303 where: short stacking energy: -74.928 Base-Backbone interact. energy: -0.024 local terms energy: -91.949675 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -18.424 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: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -237.895872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.895872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.895872 (E_RNA) where: Base-Base interactions energy: -149.163 where: short stacking energy: -85.785 Base-Backbone interact. energy: -0.012 local terms energy: -88.721347 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -197.437707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.437707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.146926 (E_RNA) where: Base-Base interactions energy: -119.248 where: short stacking energy: -55.013 Base-Backbone interact. energy: -0.357 local terms energy: -79.542331 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -216.315862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.315862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.462828 (E_RNA) where: Base-Base interactions energy: -134.797 where: short stacking energy: -63.241 Base-Backbone interact. energy: -0.444 local terms energy: -81.222145 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -170.102051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.102051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.102051 (E_RNA) where: Base-Base interactions energy: -103.349 where: short stacking energy: -41.572 Base-Backbone interact. energy: -0.444 local terms energy: -66.309076 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -3.131 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: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -178.131246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.131246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.146302 (E_RNA) where: Base-Base interactions energy: -109.572 where: short stacking energy: -58.632 Base-Backbone interact. energy: 1.619 local terms energy: -72.193406 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -178.419655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.419655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.432795 (E_RNA) where: Base-Base interactions energy: -110.132 where: short stacking energy: -55.974 Base-Backbone interact. energy: -0.152 local terms energy: -68.148311 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -286.024837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.024837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.024837 (E_RNA) where: Base-Base interactions energy: -173.966 where: short stacking energy: -104.595 Base-Backbone interact. energy: -0.016 local terms energy: -112.042626 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -277.094588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.094588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.113714 (E_RNA) where: Base-Base interactions energy: -171.296 where: short stacking energy: -89.119 Base-Backbone interact. energy: -0.910 local terms energy: -104.908089 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -25.209 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: 275 Temperature: 1.000000 Total energy: -280.342157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.342157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.558464 (E_RNA) where: Base-Base interactions energy: -181.623 where: short stacking energy: -95.697 Base-Backbone interact. energy: -0.059 local terms energy: -98.876261 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -27.424 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -246.714990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.714990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.756168 (E_RNA) where: Base-Base interactions energy: -152.502 where: short stacking energy: -76.877 Base-Backbone interact. energy: -0.118 local terms energy: -94.136162 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -190.879136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.879136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.879136 (E_RNA) where: Base-Base interactions energy: -122.059 where: short stacking energy: -53.377 Base-Backbone interact. energy: 1.636 local terms energy: -70.455982 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -4.499 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: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -181.256268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.256268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.308606 (E_RNA) where: Base-Base interactions energy: -109.967 where: short stacking energy: -61.936 Base-Backbone interact. energy: -0.283 local terms energy: -71.058877 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -10.322 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -181.627303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.627303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.221180 (E_RNA) where: Base-Base interactions energy: -105.792 where: short stacking energy: -59.550 Base-Backbone interact. energy: -0.533 local terms energy: -76.896045 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -12.471 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: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -197.269115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.269115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.269115 (E_RNA) where: Base-Base interactions energy: -119.419 where: short stacking energy: -58.670 Base-Backbone interact. energy: 0.895 local terms energy: -78.745138 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -11.277 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: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -184.482710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.482710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.629740 (E_RNA) where: Base-Base interactions energy: -118.081 where: short stacking energy: -55.383 Base-Backbone interact. energy: -0.308 local terms energy: -66.240796 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -8.423 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: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -168.780685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.780685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.831309 (E_RNA) where: Base-Base interactions energy: -102.478 where: short stacking energy: -48.016 Base-Backbone interact. energy: -0.905 local terms energy: -65.448462 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -2.767 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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -276.770317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.770317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.770317 (E_RNA) where: Base-Base interactions energy: -163.808 where: short stacking energy: -94.777 Base-Backbone interact. energy: -0.020 local terms energy: -112.941877 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -268.357529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.357529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.373945 (E_RNA) where: Base-Base interactions energy: -173.334 where: short stacking energy: -101.118 Base-Backbone interact. energy: -0.229 local terms energy: -94.811198 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -24.382 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: 276 Temperature: 1.000000 Total energy: -271.222144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.222144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.279127 (E_RNA) where: Base-Base interactions energy: -170.235 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.357 local terms energy: -100.687527 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -239.249278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.249278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.249278 (E_RNA) where: Base-Base interactions energy: -148.981 where: short stacking energy: -79.363 Base-Backbone interact. energy: -0.444 local terms energy: -89.824194 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -16.663 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: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -215.754568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.754568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.778246 (E_RNA) where: Base-Base interactions energy: -125.492 where: short stacking energy: -64.625 Base-Backbone interact. energy: -0.334 local terms energy: -89.952141 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -11.232 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: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -194.517408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.517408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.778087 (E_RNA) where: Base-Base interactions energy: -121.297 where: short stacking energy: -63.412 Base-Backbone interact. energy: 0.919 local terms energy: -74.400694 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -6.618 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: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -189.563892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.563892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.603652 (E_RNA) where: Base-Base interactions energy: -109.688 where: short stacking energy: -55.302 Base-Backbone interact. energy: -0.642 local terms energy: -79.273649 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -176.475694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.475694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.866516 (E_RNA) where: Base-Base interactions energy: -109.306 where: short stacking energy: -54.697 Base-Backbone interact. energy: 0.358 local terms energy: -68.918739 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -2.565 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -187.647672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.647672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.647672 (E_RNA) where: Base-Base interactions energy: -107.747 where: short stacking energy: -52.348 Base-Backbone interact. energy: 0.030 local terms energy: -79.930726 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -168.751979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.751979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.800025 (E_RNA) where: Base-Base interactions energy: -103.976 where: short stacking energy: -44.211 Base-Backbone interact. energy: -0.441 local terms energy: -64.383478 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -264.093480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.093480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.117120 (E_RNA) where: Base-Base interactions energy: -166.338 where: short stacking energy: -96.767 Base-Backbone interact. energy: -0.010 local terms energy: -97.769128 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -26.156 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -260.588417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.588417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.588417 (E_RNA) where: Base-Base interactions energy: -162.565 where: short stacking energy: -91.261 Base-Backbone interact. energy: 0.739 local terms energy: -98.763362 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -258.451358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.451358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.558645 (E_RNA) where: Base-Base interactions energy: -154.512 where: short stacking energy: -91.660 Base-Backbone interact. energy: -0.151 local terms energy: -103.896174 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -239.293243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.293243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.363283 (E_RNA) where: Base-Base interactions energy: -143.912 where: short stacking energy: -85.255 Base-Backbone interact. energy: -0.211 local terms energy: -95.240509 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -233.201805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.201805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.201805 (E_RNA) where: Base-Base interactions energy: -137.174 where: short stacking energy: -84.488 Base-Backbone interact. energy: -0.061 local terms energy: -95.966285 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -21.773 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: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -213.247288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.247288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.265195 (E_RNA) where: Base-Base interactions energy: -128.935 where: short stacking energy: -71.474 Base-Backbone interact. energy: -0.165 local terms energy: -84.165480 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -206.957208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.957208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.972065 (E_RNA) where: Base-Base interactions energy: -135.367 where: short stacking energy: -68.964 Base-Backbone interact. energy: -0.623 local terms energy: -70.982368 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -179.548826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.548826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.566889 (E_RNA) where: Base-Base interactions energy: -112.347 where: short stacking energy: -55.225 Base-Backbone interact. energy: -0.993 local terms energy: -66.227020 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -5.659 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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -176.067511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.067511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.546660 (E_RNA) where: Base-Base interactions energy: -108.642 where: short stacking energy: -60.346 Base-Backbone interact. energy: -0.274 local terms energy: -68.630849 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -165.604572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.604572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.638081 (E_RNA) where: Base-Base interactions energy: -110.457 where: short stacking energy: -43.270 Base-Backbone interact. energy: -0.407 local terms energy: -54.773669 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: 1.700 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: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -287.754189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.754189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.823498 (E_RNA) where: Base-Base interactions energy: -177.916 where: short stacking energy: -93.461 Base-Backbone interact. energy: -1.221 local terms energy: -108.686955 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -27.562 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: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -261.873075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.873075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.874775 (E_RNA) where: Base-Base interactions energy: -157.055 where: short stacking energy: -85.272 Base-Backbone interact. energy: -0.136 local terms energy: -104.683344 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -266.239093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.239093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.430313 (E_RNA) where: Base-Base interactions energy: -169.657 where: short stacking energy: -104.419 Base-Backbone interact. energy: -0.199 local terms energy: -96.574043 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -24.348 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: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -278.484011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.484011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.499665 (E_RNA) where: Base-Base interactions energy: -176.015 where: short stacking energy: -97.376 Base-Backbone interact. energy: -0.011 local terms energy: -102.473026 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -28.624 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -239.575981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.575981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.633115 (E_RNA) where: Base-Base interactions energy: -141.806 where: short stacking energy: -73.160 Base-Backbone interact. energy: -0.416 local terms energy: -97.411337 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -20.986 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: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -211.622686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.622686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.622686 (E_RNA) where: Base-Base interactions energy: -136.328 where: short stacking energy: -66.104 Base-Backbone interact. energy: -0.894 local terms energy: -74.400148 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -197.994331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.994331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.994331 (E_RNA) where: Base-Base interactions energy: -123.803 where: short stacking energy: -57.171 Base-Backbone interact. energy: -0.484 local terms energy: -73.707143 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -215.848041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.848041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.900081 (E_RNA) where: Base-Base interactions energy: -137.143 where: short stacking energy: -66.805 Base-Backbone interact. energy: 0.610 local terms energy: -79.366810 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -158.731202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.731202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.119453 (E_RNA) where: Base-Base interactions energy: -84.874 where: short stacking energy: -47.915 Base-Backbone interact. energy: -0.102 local terms energy: -74.144007 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -162.626779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.626779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.335475 (E_RNA) where: Base-Base interactions energy: -99.562 where: short stacking energy: -57.375 Base-Backbone interact. energy: 1.096 local terms energy: -65.869637 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -282.460962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.460962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.465180 (E_RNA) where: Base-Base interactions energy: -175.774 where: short stacking energy: -96.254 Base-Backbone interact. energy: -1.334 local terms energy: -105.356412 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -286.881723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.881723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.881723 (E_RNA) where: Base-Base interactions energy: -175.123 where: short stacking energy: -95.902 Base-Backbone interact. energy: -0.055 local terms energy: -111.703746 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -30.561 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: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -256.393738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.393738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.399430 (E_RNA) where: Base-Base interactions energy: -157.237 where: short stacking energy: -88.911 Base-Backbone interact. energy: -0.027 local terms energy: -99.135064 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -233.846838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.846838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.846838 (E_RNA) where: Base-Base interactions energy: -145.344 where: short stacking energy: -80.279 Base-Backbone interact. energy: -0.015 local terms energy: -88.487653 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -243.304326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.304326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.416716 (E_RNA) where: Base-Base interactions energy: -144.596 where: short stacking energy: -76.162 Base-Backbone interact. energy: -0.092 local terms energy: -98.728260 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -21.729 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: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -215.863655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.863655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.863655 (E_RNA) where: Base-Base interactions energy: -133.449 where: short stacking energy: -71.688 Base-Backbone interact. energy: -0.535 local terms energy: -81.879682 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -214.603334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.603334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.855217 (E_RNA) where: Base-Base interactions energy: -129.224 where: short stacking energy: -76.440 Base-Backbone interact. energy: -0.727 local terms energy: -84.904250 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -186.980758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.980758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.478323 (E_RNA) where: Base-Base interactions energy: -108.416 where: short stacking energy: -46.495 Base-Backbone interact. energy: -1.401 local terms energy: -79.661285 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -183.797984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.797984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.797984 (E_RNA) where: Base-Base interactions energy: -114.824 where: short stacking energy: -55.233 Base-Backbone interact. energy: 0.142 local terms energy: -69.116040 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -159.725963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.725963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.885065 (E_RNA) where: Base-Base interactions energy: -88.576 where: short stacking energy: -40.927 Base-Backbone interact. energy: -0.469 local terms energy: -70.840566 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -273.062803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.062803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.062803 (E_RNA) where: Base-Base interactions energy: -173.517 where: short stacking energy: -96.277 Base-Backbone interact. energy: -0.094 local terms energy: -99.451834 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -268.540472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.540472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.540472 (E_RNA) where: Base-Base interactions energy: -165.773 where: short stacking energy: -89.665 Base-Backbone interact. energy: -0.515 local terms energy: -102.252543 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -248.474827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.474827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.549458 (E_RNA) where: Base-Base interactions energy: -145.342 where: short stacking energy: -89.643 Base-Backbone interact. energy: -0.001 local terms energy: -103.207172 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -235.647054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.647054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.661862 (E_RNA) where: Base-Base interactions energy: -144.458 where: short stacking energy: -77.132 Base-Backbone interact. energy: -0.446 local terms energy: -90.757660 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -227.632009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.632009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.673805 (E_RNA) where: Base-Base interactions energy: -133.840 where: short stacking energy: -76.005 Base-Backbone interact. energy: -0.021 local terms energy: -93.813607 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -21.378 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: 280 Temperature: 1.150000 Total energy: -208.811329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.811329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.811329 (E_RNA) where: Base-Base interactions energy: -133.665 where: short stacking energy: -66.003 Base-Backbone interact. energy: -0.277 local terms energy: -74.869253 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -8.071 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: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -198.473150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.473150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.583915 (E_RNA) where: Base-Base interactions energy: -119.301 where: short stacking energy: -60.484 Base-Backbone interact. energy: -0.090 local terms energy: -79.192928 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -203.947585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.947585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.947585 (E_RNA) where: Base-Base interactions energy: -120.616 where: short stacking energy: -58.809 Base-Backbone interact. energy: -0.336 local terms energy: -82.996188 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -10.773 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: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -181.194160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.194160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.195433 (E_RNA) where: Base-Base interactions energy: -103.473 where: short stacking energy: -46.155 Base-Backbone interact. energy: -0.595 local terms energy: -77.127865 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -169.237278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.237278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.317138 (E_RNA) where: Base-Base interactions energy: -109.393 where: short stacking energy: -53.192 Base-Backbone interact. energy: -0.114 local terms energy: -59.809973 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -8.045 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: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -282.019688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.019688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.028029 (E_RNA) where: Base-Base interactions energy: -175.717 where: short stacking energy: -110.495 Base-Backbone interact. energy: -0.013 local terms energy: -106.298012 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -262.622379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.622379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.716077 (E_RNA) where: Base-Base interactions energy: -160.721 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.025 local terms energy: -101.969970 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -21.386 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: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -254.060801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.060801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.066437 (E_RNA) where: Base-Base interactions energy: -161.255 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.226 local terms energy: -92.585391 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -239.980257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.980257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.980480 (E_RNA) where: Base-Base interactions energy: -153.110 where: short stacking energy: -85.321 Base-Backbone interact. energy: -0.956 local terms energy: -85.914677 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -3.243 tors. eta vs tors. theta energy: -23.163 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: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -222.980582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.980582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.096489 (E_RNA) where: Base-Base interactions energy: -131.411 where: short stacking energy: -71.966 Base-Backbone interact. energy: -0.101 local terms energy: -91.584098 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -203.315282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.315282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.315282 (E_RNA) where: Base-Base interactions energy: -121.886 where: short stacking energy: -70.552 Base-Backbone interact. energy: 0.978 local terms energy: -82.407078 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -204.188406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.188406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.198984 (E_RNA) where: Base-Base interactions energy: -126.454 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.454 local terms energy: -77.291243 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -10.892 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: 281 Temperature: 1.250000 Total energy: -214.551393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.551393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.551843 (E_RNA) where: Base-Base interactions energy: -129.393 where: short stacking energy: -67.808 Base-Backbone interact. energy: -0.313 local terms energy: -84.846052 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -175.820404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.820404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.820404 (E_RNA) where: Base-Base interactions energy: -103.552 where: short stacking energy: -48.802 Base-Backbone interact. energy: -0.063 local terms energy: -72.205894 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -3.407 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -167.210622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.210622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.210622 (E_RNA) where: Base-Base interactions energy: -99.661 where: short stacking energy: -49.643 Base-Backbone interact. energy: -0.390 local terms energy: -67.159980 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -275.570786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.570786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.626352 (E_RNA) where: Base-Base interactions energy: -165.305 where: short stacking energy: -98.190 Base-Backbone interact. energy: -0.035 local terms energy: -110.286739 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -259.731842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.731842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.761042 (E_RNA) where: Base-Base interactions energy: -164.151 where: short stacking energy: -100.010 Base-Backbone interact. energy: -0.096 local terms energy: -95.513954 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -247.608961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.608961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.608961 (E_RNA) where: Base-Base interactions energy: -158.374 where: short stacking energy: -77.024 Base-Backbone interact. energy: -0.439 local terms energy: -88.795416 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -237.007207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.007207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.449689 (E_RNA) where: Base-Base interactions energy: -144.172 where: short stacking energy: -67.691 Base-Backbone interact. energy: -0.016 local terms energy: -93.261804 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.442 (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: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -226.009294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.009294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.070840 (E_RNA) where: Base-Base interactions energy: -133.301 where: short stacking energy: -72.157 Base-Backbone interact. energy: -0.304 local terms energy: -92.465531 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -15.501 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -189.941529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.941529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.041629 (E_RNA) where: Base-Base interactions energy: -107.107 where: short stacking energy: -52.688 Base-Backbone interact. energy: -0.175 local terms energy: -82.759680 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -5.360 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -222.051520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.051520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.060933 (E_RNA) where: Base-Base interactions energy: -129.340 where: short stacking energy: -73.420 Base-Backbone interact. energy: -0.091 local terms energy: -92.629393 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -18.642 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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -204.804884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.804884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.225638 (E_RNA) where: Base-Base interactions energy: -124.420 where: short stacking energy: -60.640 Base-Backbone interact. energy: -0.499 local terms energy: -80.306795 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -12.515 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: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -190.310582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.310582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.476820 (E_RNA) where: Base-Base interactions energy: -119.571 where: short stacking energy: -61.852 Base-Backbone interact. energy: -0.256 local terms energy: -70.650124 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -165.212232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.212232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.217606 (E_RNA) where: Base-Base interactions energy: -100.026 where: short stacking energy: -51.400 Base-Backbone interact. energy: 1.303 local terms energy: -66.494729 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -5.100 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: 283 Temperature: 0.900000 Total energy: -273.192974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.192974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.212223 (E_RNA) where: Base-Base interactions energy: -170.548 where: short stacking energy: -94.432 Base-Backbone interact. energy: -0.032 local terms energy: -102.632608 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -264.100596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.100596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.135764 (E_RNA) where: Base-Base interactions energy: -161.591 where: short stacking energy: -78.886 Base-Backbone interact. energy: -0.099 local terms energy: -102.445738 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -238.347780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.347780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.349985 (E_RNA) where: Base-Base interactions energy: -146.091 where: short stacking energy: -97.002 Base-Backbone interact. energy: -0.012 local terms energy: -92.247040 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -25.479 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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -247.667625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.667625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.709492 (E_RNA) where: Base-Base interactions energy: -148.715 where: short stacking energy: -86.922 Base-Backbone interact. energy: -0.012 local terms energy: -98.981905 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -240.897405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.897405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.897405 (E_RNA) where: Base-Base interactions energy: -140.734 where: short stacking energy: -78.343 Base-Backbone interact. energy: -2.173 local terms energy: -97.989701 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -210.571142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.571142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.599632 (E_RNA) where: Base-Base interactions energy: -129.614 where: short stacking energy: -69.437 Base-Backbone interact. energy: 1.679 local terms energy: -82.664738 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -14.197 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -179.580246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.580246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.953674 (E_RNA) where: Base-Base interactions energy: -100.267 where: short stacking energy: -55.919 Base-Backbone interact. energy: -0.216 local terms energy: -81.470171 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -203.030222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.030222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.094976 (E_RNA) where: Base-Base interactions energy: -127.230 where: short stacking energy: -62.603 Base-Backbone interact. energy: -0.154 local terms energy: -77.710919 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -188.204782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.204782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.273389 (E_RNA) where: Base-Base interactions energy: -112.607 where: short stacking energy: -51.029 Base-Backbone interact. energy: 0.516 local terms energy: -76.181713 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -6.951 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: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -183.457328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.457328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.550778 (E_RNA) where: Base-Base interactions energy: -118.722 where: short stacking energy: -64.922 Base-Backbone interact. energy: -0.185 local terms energy: -64.643953 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -273.449343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.449343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.449343 (E_RNA) where: Base-Base interactions energy: -163.745 where: short stacking energy: -91.846 Base-Backbone interact. energy: -0.099 local terms energy: -109.605339 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -29.963 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: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -276.108528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.108528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.171965 (E_RNA) where: Base-Base interactions energy: -166.044 where: short stacking energy: -102.255 Base-Backbone interact. energy: -0.053 local terms energy: -110.074373 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -271.564970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.564970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.694523 (E_RNA) where: Base-Base interactions energy: -170.292 where: short stacking energy: -94.265 Base-Backbone interact. energy: -0.008 local terms energy: -101.394830 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -226.139995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.139995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.346274 (E_RNA) where: Base-Base interactions energy: -143.256 where: short stacking energy: -77.496 Base-Backbone interact. energy: -0.325 local terms energy: -82.764920 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -17.248 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -223.058075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.058075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.112215 (E_RNA) where: Base-Base interactions energy: -133.860 where: short stacking energy: -73.541 Base-Backbone interact. energy: -0.180 local terms energy: -89.072234 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -14.722 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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -214.074149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.074149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.164773 (E_RNA) where: Base-Base interactions energy: -131.537 where: short stacking energy: -70.644 Base-Backbone interact. energy: -0.498 local terms energy: -82.129869 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -12.327 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: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -198.498272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.498272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.886186 (E_RNA) where: Base-Base interactions energy: -122.775 where: short stacking energy: -63.881 Base-Backbone interact. energy: -0.194 local terms energy: -77.917672 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -15.817 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: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -191.134306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.134306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.394536 (E_RNA) where: Base-Base interactions energy: -113.474 where: short stacking energy: -52.253 Base-Backbone interact. energy: -0.067 local terms energy: -77.853503 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -12.501 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: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -172.759995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.759995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.772365 (E_RNA) where: Base-Base interactions energy: -106.550 where: short stacking energy: -44.895 Base-Backbone interact. energy: -0.566 local terms energy: -65.655900 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -175.771897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.771897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.862477 (E_RNA) where: Base-Base interactions energy: -108.817 where: short stacking energy: -53.227 Base-Backbone interact. energy: -1.050 local terms energy: -65.996400 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -263.714723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.714723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.717740 (E_RNA) where: Base-Base interactions energy: -153.190 where: short stacking energy: -86.796 Base-Backbone interact. energy: -0.653 local terms energy: -109.874634 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -268.109923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.109923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.264650 (E_RNA) where: Base-Base interactions energy: -161.041 where: short stacking energy: -82.868 Base-Backbone interact. energy: -0.120 local terms energy: -107.103346 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -274.397855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.397855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.397855 (E_RNA) where: Base-Base interactions energy: -170.193 where: short stacking energy: -98.244 Base-Backbone interact. energy: -0.558 local terms energy: -103.646189 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -241.535521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.535521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.549809 (E_RNA) where: Base-Base interactions energy: -147.369 where: short stacking energy: -72.878 Base-Backbone interact. energy: -0.121 local terms energy: -94.059880 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -17.399 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: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -224.247962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.247962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.290545 (E_RNA) where: Base-Base interactions energy: -138.305 where: short stacking energy: -74.274 Base-Backbone interact. energy: -0.105 local terms energy: -85.880132 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -15.174 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: 285 Temperature: 1.150000 Total energy: -217.059272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.059272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.075536 (E_RNA) where: Base-Base interactions energy: -130.014 where: short stacking energy: -61.839 Base-Backbone interact. energy: -0.087 local terms energy: -86.974565 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -176.487437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.487437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.641549 (E_RNA) where: Base-Base interactions energy: -102.435 where: short stacking energy: -47.746 Base-Backbone interact. energy: 0.516 local terms energy: -76.722343 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -167.617471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.617471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.803113 (E_RNA) where: Base-Base interactions energy: -104.366 where: short stacking energy: -43.148 Base-Backbone interact. energy: -0.147 local terms energy: -63.290014 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -5.055 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: 285 Temperature: 1.300000 Total energy: -169.237463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.237463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.477015 (E_RNA) where: Base-Base interactions energy: -92.033 where: short stacking energy: -45.802 Base-Backbone interact. energy: -0.690 local terms energy: -76.753590 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -9.238 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: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -172.079438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.079438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.383732 (E_RNA) where: Base-Base interactions energy: -100.041 where: short stacking energy: -50.636 Base-Backbone interact. energy: 1.191 local terms energy: -74.533379 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -253.488412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.488412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.580313 (E_RNA) where: Base-Base interactions energy: -154.114 where: short stacking energy: -87.661 Base-Backbone interact. energy: -0.103 local terms energy: -99.362656 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -265.508677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.508677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.526275 (E_RNA) where: Base-Base interactions energy: -162.432 where: short stacking energy: -92.558 Base-Backbone interact. energy: -0.183 local terms energy: -102.910953 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -250.071769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.071769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.093774 (E_RNA) where: Base-Base interactions energy: -157.506 where: short stacking energy: -81.775 Base-Backbone interact. energy: -0.665 local terms energy: -91.923493 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -12.965 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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -243.053834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.053834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.057008 (E_RNA) where: Base-Base interactions energy: -152.903 where: short stacking energy: -77.361 Base-Backbone interact. energy: 0.352 local terms energy: -90.506355 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -224.500611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.500611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.500611 (E_RNA) where: Base-Base interactions energy: -131.529 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.147 local terms energy: -92.824351 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -226.864811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.864811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.864811 (E_RNA) where: Base-Base interactions energy: -137.920 where: short stacking energy: -76.265 Base-Backbone interact. energy: -0.100 local terms energy: -88.844102 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -13.877 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -192.284931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.284931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.284931 (E_RNA) where: Base-Base interactions energy: -114.354 where: short stacking energy: -57.184 Base-Backbone interact. energy: -0.322 local terms energy: -77.609339 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -187.919859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.919859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.015294 (E_RNA) where: Base-Base interactions energy: -114.680 where: short stacking energy: -61.769 Base-Backbone interact. energy: -0.175 local terms energy: -74.159580 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -6.601 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: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -186.082250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.082250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.983911 (E_RNA) where: Base-Base interactions energy: -118.605 where: short stacking energy: -66.012 Base-Backbone interact. energy: 0.089 local terms energy: -69.467654 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -166.183625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.183625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.495805 (E_RNA) where: Base-Base interactions energy: -96.824 where: short stacking energy: -57.159 Base-Backbone interact. energy: -0.218 local terms energy: -70.453587 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -9.065 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -262.889792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.889792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.889792 (E_RNA) where: Base-Base interactions energy: -160.376 where: short stacking energy: -89.019 Base-Backbone interact. energy: -0.026 local terms energy: -102.487216 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -267.231155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.231155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.318103 (E_RNA) where: Base-Base interactions energy: -166.650 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.042 local terms energy: -100.626245 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -247.840245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.840245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.840245 (E_RNA) where: Base-Base interactions energy: -158.802 where: short stacking energy: -88.381 Base-Backbone interact. energy: -0.092 local terms energy: -88.946117 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -222.863478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.863478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.941294 (E_RNA) where: Base-Base interactions energy: -138.454 where: short stacking energy: -70.513 Base-Backbone interact. energy: 0.429 local terms energy: -84.917030 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -14.530 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -230.793201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.793201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.951178 (E_RNA) where: Base-Base interactions energy: -135.434 where: short stacking energy: -80.023 Base-Backbone interact. energy: -0.024 local terms energy: -95.492790 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -200.569519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.569519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.632602 (E_RNA) where: Base-Base interactions energy: -119.701 where: short stacking energy: -59.873 Base-Backbone interact. energy: 5.007 local terms energy: -85.939098 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -9.705 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -222.501279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.501279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.523898 (E_RNA) where: Base-Base interactions energy: -144.666 where: short stacking energy: -67.370 Base-Backbone interact. energy: -0.153 local terms energy: -77.704597 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -176.680373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.680373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.790241 (E_RNA) where: Base-Base interactions energy: -107.309 where: short stacking energy: -58.457 Base-Backbone interact. energy: -0.132 local terms energy: -69.349277 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -6.852 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: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -182.390240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.390240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.422144 (E_RNA) where: Base-Base interactions energy: -106.242 where: short stacking energy: -63.893 Base-Backbone interact. energy: -0.157 local terms energy: -76.023066 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -164.163173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.163173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.416378 (E_RNA) where: Base-Base interactions energy: -91.897 where: short stacking energy: -47.254 Base-Backbone interact. energy: -0.174 local terms energy: -74.346299 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -287.378416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.378416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.378416 (E_RNA) where: Base-Base interactions energy: -172.783 where: short stacking energy: -105.412 Base-Backbone interact. energy: -0.061 local terms energy: -114.534595 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -32.161 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: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -258.743915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.743915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.743915 (E_RNA) where: Base-Base interactions energy: -155.445 where: short stacking energy: -89.495 Base-Backbone interact. energy: -0.008 local terms energy: -103.291231 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -254.183475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.183475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.212566 (E_RNA) where: Base-Base interactions energy: -147.115 where: short stacking energy: -83.363 Base-Backbone interact. energy: -0.704 local terms energy: -106.393757 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -22.232 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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -236.491964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.491964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.491964 (E_RNA) where: Base-Base interactions energy: -141.412 where: short stacking energy: -77.178 Base-Backbone interact. energy: -0.104 local terms energy: -94.976303 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -23.056 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -228.181066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.181066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.181535 (E_RNA) where: Base-Base interactions energy: -142.067 where: short stacking energy: -72.395 Base-Backbone interact. energy: 0.726 local terms energy: -86.840002 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -203.981976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.981976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.011109 (E_RNA) where: Base-Base interactions energy: -129.870 where: short stacking energy: -63.192 Base-Backbone interact. energy: -1.554 local terms energy: -74.587043 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -207.843775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.843775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.143724 (E_RNA) where: Base-Base interactions energy: -133.312 where: short stacking energy: -61.911 Base-Backbone interact. energy: -0.442 local terms energy: -74.389813 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -8.758 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -171.231488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.231488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.335798 (E_RNA) where: Base-Base interactions energy: -101.279 where: short stacking energy: -60.366 Base-Backbone interact. energy: -0.200 local terms energy: -69.856468 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -174.181079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.181079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.214823 (E_RNA) where: Base-Base interactions energy: -101.886 where: short stacking energy: -53.600 Base-Backbone interact. energy: -0.236 local terms energy: -72.092622 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -11.547 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: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -163.056947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.056947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.223603 (E_RNA) where: Base-Base interactions energy: -91.948 where: short stacking energy: -50.506 Base-Backbone interact. energy: -0.323 local terms energy: -70.952435 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -7.204 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: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -289.994302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.994302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.994302 (E_RNA) where: Base-Base interactions energy: -180.164 where: short stacking energy: -111.929 Base-Backbone interact. energy: -0.000 local terms energy: -109.829878 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -255.198330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.198330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.198330 (E_RNA) where: Base-Base interactions energy: -158.697 where: short stacking energy: -98.632 Base-Backbone interact. energy: -0.048 local terms energy: -96.452557 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -20.335 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: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -251.160760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.160760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.169438 (E_RNA) where: Base-Base interactions energy: -155.747 where: short stacking energy: -85.342 Base-Backbone interact. energy: -0.014 local terms energy: -95.408787 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -19.335 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: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -221.976077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.976077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.976077 (E_RNA) where: Base-Base interactions energy: -140.958 where: short stacking energy: -75.950 Base-Backbone interact. energy: -0.055 local terms energy: -80.963309 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -13.165 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: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -227.039826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.039826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.039826 (E_RNA) where: Base-Base interactions energy: -142.535 where: short stacking energy: -73.408 Base-Backbone interact. energy: -0.847 local terms energy: -83.657168 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -213.047039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.047039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.070563 (E_RNA) where: Base-Base interactions energy: -130.646 where: short stacking energy: -69.341 Base-Backbone interact. energy: -0.115 local terms energy: -82.309993 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -13.085 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: 289 Temperature: 1.200000 Total energy: -192.920883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.920883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.920883 (E_RNA) where: Base-Base interactions energy: -114.087 where: short stacking energy: -61.931 Base-Backbone interact. energy: -0.752 local terms energy: -78.082447 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -15.339 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: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -180.155467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.155467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.155467 (E_RNA) where: Base-Base interactions energy: -102.775 where: short stacking energy: -60.814 Base-Backbone interact. energy: -0.195 local terms energy: -77.184778 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -160.503130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.503130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.195635 (E_RNA) where: Base-Base interactions energy: -103.707 where: short stacking energy: -49.614 Base-Backbone interact. energy: -1.293 local terms energy: -58.195665 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -164.531843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.531843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.780134 (E_RNA) where: Base-Base interactions energy: -95.002 where: short stacking energy: -54.359 Base-Backbone interact. energy: -0.286 local terms energy: -69.492459 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -291.298502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.298502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.381552 (E_RNA) where: Base-Base interactions energy: -179.794 where: short stacking energy: -105.726 Base-Backbone interact. energy: -0.008 local terms energy: -111.579398 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -256.803546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.803546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.825672 (E_RNA) where: Base-Base interactions energy: -157.733 where: short stacking energy: -85.965 Base-Backbone interact. energy: 1.089 local terms energy: -100.182636 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -250.707235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.707235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.855844 (E_RNA) where: Base-Base interactions energy: -152.863 where: short stacking energy: -87.105 Base-Backbone interact. energy: -0.078 local terms energy: -97.915492 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -20.701 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: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -244.724641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.724641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.736565 (E_RNA) where: Base-Base interactions energy: -154.379 where: short stacking energy: -80.175 Base-Backbone interact. energy: 1.138 local terms energy: -91.494819 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -21.907 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: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -225.021934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.021934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.126881 (E_RNA) where: Base-Base interactions energy: -136.860 where: short stacking energy: -75.163 Base-Backbone interact. energy: -0.485 local terms energy: -87.781255 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -14.533 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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -227.781634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.781634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.809469 (E_RNA) where: Base-Base interactions energy: -149.630 where: short stacking energy: -79.502 Base-Backbone interact. energy: 0.000 local terms energy: -78.179692 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -14.213 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -191.819777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.819777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.965992 (E_RNA) where: Base-Base interactions energy: -109.000 where: short stacking energy: -65.668 Base-Backbone interact. energy: -0.304 local terms energy: -82.662244 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -14.730 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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -166.338029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.338029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.378815 (E_RNA) where: Base-Base interactions energy: -95.013 where: short stacking energy: -54.597 Base-Backbone interact. energy: -0.480 local terms energy: -70.885227 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -4.750 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: 290 Temperature: 1.300000 Total energy: -174.478714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.478714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.551491 (E_RNA) where: Base-Base interactions energy: -97.614 where: short stacking energy: -50.282 Base-Backbone interact. energy: -0.823 local terms energy: -76.113978 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -5.498 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: 290 Temperature: 1.350000 Total energy: -176.220871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.220871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.626675 (E_RNA) where: Base-Base interactions energy: -106.723 where: short stacking energy: -55.490 Base-Backbone interact. energy: -0.264 local terms energy: -70.640256 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -9.488 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -287.966182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.966182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.194369 (E_RNA) where: Base-Base interactions energy: -176.590 where: short stacking energy: -110.644 Base-Backbone interact. energy: 0.097 local terms energy: -111.700845 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -29.818 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: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -259.363354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.363354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.569251 (E_RNA) where: Base-Base interactions energy: -156.386 where: short stacking energy: -92.690 Base-Backbone interact. energy: -0.624 local terms energy: -102.559595 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -26.026 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: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -245.217559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.217559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.266743 (E_RNA) where: Base-Base interactions energy: -152.932 where: short stacking energy: -79.757 Base-Backbone interact. energy: 0.006 local terms energy: -92.340477 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -232.213706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.213706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.641463 (E_RNA) where: Base-Base interactions energy: -137.339 where: short stacking energy: -79.822 Base-Backbone interact. energy: 0.364 local terms energy: -95.666890 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -210.450162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.450162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.450638 (E_RNA) where: Base-Base interactions energy: -130.340 where: short stacking energy: -67.868 Base-Backbone interact. energy: -0.311 local terms energy: -79.800213 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -220.310716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.310716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.310716 (E_RNA) where: Base-Base interactions energy: -139.258 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.736 local terms energy: -80.317026 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -17.742 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -204.990528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.990528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.070627 (E_RNA) where: Base-Base interactions energy: -124.151 where: short stacking energy: -63.537 Base-Backbone interact. energy: -0.288 local terms energy: -80.631345 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -209.673776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.673776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.649995 (E_RNA) where: Base-Base interactions energy: -134.091 where: short stacking energy: -76.071 Base-Backbone interact. energy: -0.126 local terms energy: -77.432554 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -160.074573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.074573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.112850 (E_RNA) where: Base-Base interactions energy: -84.781 where: short stacking energy: -47.160 Base-Backbone interact. energy: -0.308 local terms energy: -75.023361 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -4.079 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: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -174.356262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.356262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.834696 (E_RNA) where: Base-Base interactions energy: -103.133 where: short stacking energy: -47.756 Base-Backbone interact. energy: -0.521 local terms energy: -72.180008 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -289.299710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.299710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.299710 (E_RNA) where: Base-Base interactions energy: -180.410 where: short stacking energy: -104.813 Base-Backbone interact. energy: -0.023 local terms energy: -108.866400 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -27.883 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: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -270.739884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.739884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.932135 (E_RNA) where: Base-Base interactions energy: -166.979 where: short stacking energy: -102.731 Base-Backbone interact. energy: -0.003 local terms energy: -103.950602 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -243.184794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.184794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.302330 (E_RNA) where: Base-Base interactions energy: -148.399 where: short stacking energy: -84.819 Base-Backbone interact. energy: -0.189 local terms energy: -94.714070 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -228.853790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.853790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.859758 (E_RNA) where: Base-Base interactions energy: -139.513 where: short stacking energy: -81.061 Base-Backbone interact. energy: -0.359 local terms energy: -88.987800 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -206.709003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.709003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.741813 (E_RNA) where: Base-Base interactions energy: -120.368 where: short stacking energy: -64.961 Base-Backbone interact. energy: -0.173 local terms energy: -86.201280 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -197.255266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.255266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.255266 (E_RNA) where: Base-Base interactions energy: -122.036 where: short stacking energy: -60.819 Base-Backbone interact. energy: 0.536 local terms energy: -75.755195 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -12.353 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: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -198.080359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.080359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.427311 (E_RNA) where: Base-Base interactions energy: -113.390 where: short stacking energy: -57.870 Base-Backbone interact. energy: -0.972 local terms energy: -86.064521 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -186.433984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.433984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.473283 (E_RNA) where: Base-Base interactions energy: -114.023 where: short stacking energy: -69.927 Base-Backbone interact. energy: -0.283 local terms energy: -72.166894 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -13.191 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: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -168.888129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.888129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.826457 (E_RNA) where: Base-Base interactions energy: -105.912 where: short stacking energy: -59.862 Base-Backbone interact. energy: -0.075 local terms energy: -64.839429 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -167.948806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.948806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.948806 (E_RNA) where: Base-Base interactions energy: -105.831 where: short stacking energy: -42.127 Base-Backbone interact. energy: -0.508 local terms energy: -61.608879 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -11.473 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: 2.076 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: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -282.384187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.384187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.446539 (E_RNA) where: Base-Base interactions energy: -169.700 where: short stacking energy: -104.218 Base-Backbone interact. energy: -0.032 local terms energy: -112.713914 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -274.047340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.047340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.246875 (E_RNA) where: Base-Base interactions energy: -170.075 where: short stacking energy: -103.985 Base-Backbone interact. energy: -0.003 local terms energy: -104.168454 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -27.905 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -238.203457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.203457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.203457 (E_RNA) where: Base-Base interactions energy: -137.085 where: short stacking energy: -84.697 Base-Backbone interact. energy: -0.125 local terms energy: -100.992852 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -251.387033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.387033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.410445 (E_RNA) where: Base-Base interactions energy: -157.767 where: short stacking energy: -91.798 Base-Backbone interact. energy: -0.091 local terms energy: -93.552810 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -207.813399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.813399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.826633 (E_RNA) where: Base-Base interactions energy: -133.760 where: short stacking energy: -78.404 Base-Backbone interact. energy: -0.032 local terms energy: -74.034367 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -13.392 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -184.807177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.807177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.879072 (E_RNA) where: Base-Base interactions energy: -102.042 where: short stacking energy: -57.892 Base-Backbone interact. energy: -0.275 local terms energy: -82.561902 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -13.463 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: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -209.928434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.928434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.312150 (E_RNA) where: Base-Base interactions energy: -119.488 where: short stacking energy: -60.622 Base-Backbone interact. energy: -0.199 local terms energy: -92.625441 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -186.996742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.996742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.075115 (E_RNA) where: Base-Base interactions energy: -109.478 where: short stacking energy: -49.515 Base-Backbone interact. energy: 0.143 local terms energy: -79.740917 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -8.108 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -180.183138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.183138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.202515 (E_RNA) where: Base-Base interactions energy: -108.385 where: short stacking energy: -45.666 Base-Backbone interact. energy: 1.004 local terms energy: -72.821867 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -9.608 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: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -171.822148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.822148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.822148 (E_RNA) where: Base-Base interactions energy: -103.377 where: short stacking energy: -42.181 Base-Backbone interact. energy: -0.289 local terms energy: -68.156811 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -1.999 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: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -285.716086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.716086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.726421 (E_RNA) where: Base-Base interactions energy: -170.945 where: short stacking energy: -106.035 Base-Backbone interact. energy: -0.146 local terms energy: -114.634644 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -30.329 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: 294 Temperature: 0.950000 Total energy: -274.205555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.205555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.205555 (E_RNA) where: Base-Base interactions energy: -171.482 where: short stacking energy: -106.310 Base-Backbone interact. energy: -0.033 local terms energy: -102.690992 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -241.784945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.784945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.804514 (E_RNA) where: Base-Base interactions energy: -156.281 where: short stacking energy: -84.834 Base-Backbone interact. energy: -0.172 local terms energy: -85.351190 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -20.759 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -228.631719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.631719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.719598 (E_RNA) where: Base-Base interactions energy: -137.215 where: short stacking energy: -80.667 Base-Backbone interact. energy: -0.022 local terms energy: -91.482640 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -21.086 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: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -236.151836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.151836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.401467 (E_RNA) where: Base-Base interactions energy: -151.150 where: short stacking energy: -75.550 Base-Backbone interact. energy: -0.544 local terms energy: -84.707557 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -200.329606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.329606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.405450 (E_RNA) where: Base-Base interactions energy: -125.703 where: short stacking energy: -72.213 Base-Backbone interact. energy: -0.258 local terms energy: -74.443813 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -212.075063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.075063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.276259 (E_RNA) where: Base-Base interactions energy: -140.853 where: short stacking energy: -68.957 Base-Backbone interact. energy: 0.140 local terms energy: -73.563165 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -11.122 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: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -177.710344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.710344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.651535 (E_RNA) where: Base-Base interactions energy: -107.520 where: short stacking energy: -55.504 Base-Backbone interact. energy: -0.362 local terms energy: -71.769874 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -184.411678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.411678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.411678 (E_RNA) where: Base-Base interactions energy: -114.278 where: short stacking energy: -55.664 Base-Backbone interact. energy: -0.187 local terms energy: -69.947536 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -148.912687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.912687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.912687 (E_RNA) where: Base-Base interactions energy: -89.065 where: short stacking energy: -48.848 Base-Backbone interact. energy: -0.399 local terms energy: -59.449513 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -3.316 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -287.403835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.403835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.468964 (E_RNA) where: Base-Base interactions energy: -185.030 where: short stacking energy: -119.739 Base-Backbone interact. energy: 0.914 local terms energy: -103.352583 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -30.219 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: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -267.704780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.704780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.704780 (E_RNA) where: Base-Base interactions energy: -162.906 where: short stacking energy: -101.974 Base-Backbone interact. energy: -0.165 local terms energy: -104.634411 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -233.552121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.552121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.589458 (E_RNA) where: Base-Base interactions energy: -144.245 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.335 local terms energy: -89.009299 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -14.816 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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -234.139362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.139362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.336825 (E_RNA) where: Base-Base interactions energy: -152.070 where: short stacking energy: -77.903 Base-Backbone interact. energy: -0.163 local terms energy: -82.104400 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -13.393 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: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -204.278209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.278209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.305123 (E_RNA) where: Base-Base interactions energy: -126.076 where: short stacking energy: -57.598 Base-Backbone interact. energy: -0.077 local terms energy: -78.152871 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -10.092 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: 295 Temperature: 1.150000 Total energy: -213.900675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.900675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.944124 (E_RNA) where: Base-Base interactions energy: -127.199 where: short stacking energy: -74.710 Base-Backbone interact. energy: -0.063 local terms energy: -86.682450 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -165.390928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.390928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.447415 (E_RNA) where: Base-Base interactions energy: -93.573 where: short stacking energy: -50.175 Base-Backbone interact. energy: -0.446 local terms energy: -71.428596 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -190.919812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.919812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.768172 (E_RNA) where: Base-Base interactions energy: -115.093 where: short stacking energy: -68.298 Base-Backbone interact. energy: -0.275 local terms energy: -77.400239 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -199.489055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.489055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.567165 (E_RNA) where: Base-Base interactions energy: -120.648 where: short stacking energy: -53.568 Base-Backbone interact. energy: -0.598 local terms energy: -78.321116 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -162.717758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.717758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.949206 (E_RNA) where: Base-Base interactions energy: -109.698 where: short stacking energy: -53.782 Base-Backbone interact. energy: -0.284 local terms energy: -52.967094 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -4.904 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: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -285.075206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.075206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.097040 (E_RNA) where: Base-Base interactions energy: -180.179 where: short stacking energy: -109.925 Base-Backbone interact. energy: -0.087 local terms energy: -104.831596 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -249.149208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.149208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.182961 (E_RNA) where: Base-Base interactions energy: -150.262 where: short stacking energy: -95.922 Base-Backbone interact. energy: -0.271 local terms energy: -98.650281 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -24.405 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: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -238.724796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.724796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.772829 (E_RNA) where: Base-Base interactions energy: -145.603 where: short stacking energy: -71.073 Base-Backbone interact. energy: -2.638 local terms energy: -90.531520 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -11.086 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: 296 Temperature: 1.050000 Total energy: -232.222329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.222329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.316576 (E_RNA) where: Base-Base interactions energy: -147.503 where: short stacking energy: -70.933 Base-Backbone interact. energy: -0.727 local terms energy: -84.086671 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -216.857939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.857939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.861034 (E_RNA) where: Base-Base interactions energy: -129.151 where: short stacking energy: -68.586 Base-Backbone interact. energy: -0.519 local terms energy: -87.190758 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -204.037976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.037976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.787825 (E_RNA) where: Base-Base interactions energy: -124.109 where: short stacking energy: -65.181 Base-Backbone interact. energy: -0.096 local terms energy: -82.582825 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 2.750 (S_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: 296 Temperature: 1.200000 Total energy: -179.415445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.415445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.985044 (E_RNA) where: Base-Base interactions energy: -108.073 where: short stacking energy: -59.488 Base-Backbone interact. energy: -0.275 local terms energy: -72.637227 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -10.767 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: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -183.498518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.498518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.563738 (E_RNA) where: Base-Base interactions energy: -118.574 where: short stacking energy: -69.883 Base-Backbone interact. energy: -0.157 local terms energy: -66.833142 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -194.612090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.612090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.614611 (E_RNA) where: Base-Base interactions energy: -117.839 where: short stacking energy: -55.262 Base-Backbone interact. energy: -0.035 local terms energy: -76.740848 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -160.758575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.758575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.807744 (E_RNA) where: Base-Base interactions energy: -103.051 where: short stacking energy: -44.513 Base-Backbone interact. energy: -0.713 local terms energy: -57.044112 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -4.079 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: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -282.790212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.790212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.889910 (E_RNA) where: Base-Base interactions energy: -177.338 where: short stacking energy: -111.407 Base-Backbone interact. energy: -0.021 local terms energy: -105.531368 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -27.277 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -247.279694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.279694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.279694 (E_RNA) where: Base-Base interactions energy: -147.688 where: short stacking energy: -72.613 Base-Backbone interact. energy: -0.135 local terms energy: -99.456664 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -234.895199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.895199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.916233 (E_RNA) where: Base-Base interactions energy: -155.833 where: short stacking energy: -66.944 Base-Backbone interact. energy: 0.887 local terms energy: -79.970305 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -223.767621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.767621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.130419 (E_RNA) where: Base-Base interactions energy: -141.017 where: short stacking energy: -81.937 Base-Backbone interact. energy: -0.145 local terms energy: -82.968310 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -17.558 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: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -225.118552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.118552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.146501 (E_RNA) where: Base-Base interactions energy: -139.113 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.077 local terms energy: -85.956586 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -17.198 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: 297 Temperature: 1.150000 Total energy: -196.522798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.522798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.394527 (E_RNA) where: Base-Base interactions energy: -115.447 where: short stacking energy: -59.131 Base-Backbone interact. energy: 0.244 local terms energy: -83.191503 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -203.474665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.474665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.796783 (E_RNA) where: Base-Base interactions energy: -132.882 where: short stacking energy: -62.322 Base-Backbone interact. energy: -0.666 local terms energy: -70.249031 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -186.672306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.672306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.707836 (E_RNA) where: Base-Base interactions energy: -105.207 where: short stacking energy: -62.198 Base-Backbone interact. energy: -0.071 local terms energy: -82.430030 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -167.072341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.072341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.181986 (E_RNA) where: Base-Base interactions energy: -105.917 where: short stacking energy: -54.027 Base-Backbone interact. energy: -1.593 local terms energy: -61.672298 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -4.701 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: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -193.774921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.774921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.774921 (E_RNA) where: Base-Base interactions energy: -134.484 where: short stacking energy: -71.285 Base-Backbone interact. energy: 1.577 local terms energy: -60.868140 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -11.502 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -11.363 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: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -291.828170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.828170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.828170 (E_RNA) where: Base-Base interactions energy: -177.766 where: short stacking energy: -104.880 Base-Backbone interact. energy: 0.345 local terms energy: -114.407619 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -29.627 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: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -243.872363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.872363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.918049 (E_RNA) where: Base-Base interactions energy: -154.597 where: short stacking energy: -90.346 Base-Backbone interact. energy: 0.321 local terms energy: -89.641808 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -19.456 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -261.287312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.287312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.497846 (E_RNA) where: Base-Base interactions energy: -179.409 where: short stacking energy: -86.644 Base-Backbone interact. energy: -1.050 local terms energy: -81.038275 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -19.647 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -211.329110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.329110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.357547 (E_RNA) where: Base-Base interactions energy: -115.391 where: short stacking energy: -72.605 Base-Backbone interact. energy: -0.740 local terms energy: -95.226375 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -204.707713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.707713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.586254 (E_RNA) where: Base-Base interactions energy: -123.200 where: short stacking energy: -59.873 Base-Backbone interact. energy: -0.314 local terms energy: -83.072525 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -212.688756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.688756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.802867 (E_RNA) where: Base-Base interactions energy: -120.478 where: short stacking energy: -64.235 Base-Backbone interact. energy: -0.045 local terms energy: -92.280643 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -12.508 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: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -197.060298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.060298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.322639 (E_RNA) where: Base-Base interactions energy: -125.862 where: short stacking energy: -52.905 Base-Backbone interact. energy: -0.213 local terms energy: -73.247266 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -192.718663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.718663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.979745 (E_RNA) where: Base-Base interactions energy: -129.918 where: short stacking energy: -61.252 Base-Backbone interact. energy: -0.229 local terms energy: -62.832813 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -7.167 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: 298 Temperature: 1.300000 Total energy: -186.240223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.240223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.819983 (E_RNA) where: Base-Base interactions energy: -114.600 where: short stacking energy: -49.334 Base-Backbone interact. energy: -0.487 local terms energy: -71.733557 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.580 (S_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: 298 Temperature: 1.350000 Total energy: -164.739190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.739190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.231472 (E_RNA) where: Base-Base interactions energy: -93.676 where: short stacking energy: -45.324 Base-Backbone interact. energy: -0.314 local terms energy: -72.240702 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -3.609 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: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -284.216636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.216636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.344097 (E_RNA) where: Base-Base interactions energy: -173.961 where: short stacking energy: -97.249 Base-Backbone interact. energy: 0.192 local terms energy: -110.575014 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -263.986959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.986959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.227853 (E_RNA) where: Base-Base interactions energy: -170.867 where: short stacking energy: -75.830 Base-Backbone interact. energy: -0.758 local terms energy: -92.603699 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -16.625 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: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -248.100142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.100142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.131536 (E_RNA) where: Base-Base interactions energy: -153.012 where: short stacking energy: -91.937 Base-Backbone interact. energy: -0.222 local terms energy: -94.897516 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -208.536018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.536018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.028104 (E_RNA) where: Base-Base interactions energy: -126.282 where: short stacking energy: -69.127 Base-Backbone interact. energy: -0.882 local terms energy: -82.863878 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -10.487 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -197.969928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.969928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.046207 (E_RNA) where: Base-Base interactions energy: -119.726 where: short stacking energy: -53.147 Base-Backbone interact. energy: -0.285 local terms energy: -78.034710 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -6.367 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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -201.093276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.093276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.592747 (E_RNA) where: Base-Base interactions energy: -112.344 where: short stacking energy: -68.413 Base-Backbone interact. energy: -0.196 local terms energy: -89.052775 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -17.735 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: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -217.526470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.526470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.540554 (E_RNA) where: Base-Base interactions energy: -136.865 where: short stacking energy: -71.622 Base-Backbone interact. energy: -0.199 local terms energy: -80.476310 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -201.185954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.185954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.587993 (E_RNA) where: Base-Base interactions energy: -110.762 where: short stacking energy: -63.420 Base-Backbone interact. energy: -0.071 local terms energy: -91.755052 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -14.782 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -180.165182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.165182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.380505 (E_RNA) where: Base-Base interactions energy: -110.059 where: short stacking energy: -56.638 Base-Backbone interact. energy: 1.045 local terms energy: -71.366334 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -155.141475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.141475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.188708 (E_RNA) where: Base-Base interactions energy: -88.102 where: short stacking energy: -43.087 Base-Backbone interact. energy: -0.437 local terms energy: -66.649845 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -266.039277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.039277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.248604 (E_RNA) where: Base-Base interactions energy: -170.578 where: short stacking energy: -91.357 Base-Backbone interact. energy: -0.387 local terms energy: -95.283130 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -19.659 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -274.846367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.846367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.940208 (E_RNA) where: Base-Base interactions energy: -162.331 where: short stacking energy: -102.229 Base-Backbone interact. energy: -0.052 local terms energy: -112.557544 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -27.668 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: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -250.200551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.200551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.300165 (E_RNA) where: Base-Base interactions energy: -149.906 where: short stacking energy: -92.452 Base-Backbone interact. energy: -0.230 local terms energy: -100.163550 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -218.763805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.763805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.691729 (E_RNA) where: Base-Base interactions energy: -130.203 where: short stacking energy: -76.086 Base-Backbone interact. energy: 1.014 local terms energy: -91.503587 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -14.719 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: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -206.932491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.932491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.233443 (E_RNA) where: Base-Base interactions energy: -129.257 where: short stacking energy: -56.797 Base-Backbone interact. energy: -0.513 local terms energy: -79.463671 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -206.803975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.803975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.803975 (E_RNA) where: Base-Base interactions energy: -126.748 where: short stacking energy: -73.687 Base-Backbone interact. energy: -0.268 local terms energy: -79.787205 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -14.976 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: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -209.037429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.037429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.078801 (E_RNA) where: Base-Base interactions energy: -133.939 where: short stacking energy: -78.393 Base-Backbone interact. energy: -0.045 local terms energy: -75.094939 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -13.262 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: 300 Temperature: 1.250000 Total energy: -180.900192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.900192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.627636 (E_RNA) where: Base-Base interactions energy: -100.750 where: short stacking energy: -44.568 Base-Backbone interact. energy: -0.204 local terms energy: -81.673595 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -10.259 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: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -171.795950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.795950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.867824 (E_RNA) where: Base-Base interactions energy: -107.286 where: short stacking energy: -66.104 Base-Backbone interact. energy: -0.129 local terms energy: -64.452777 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -169.727295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.727295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.882273 (E_RNA) where: Base-Base interactions energy: -102.690 where: short stacking energy: -48.712 Base-Backbone interact. energy: -0.309 local terms energy: -66.883167 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -0.183 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -279.932471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.932471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.973408 (E_RNA) where: Base-Base interactions energy: -171.859 where: short stacking energy: -99.447 Base-Backbone interact. energy: -0.265 local terms energy: -107.849869 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -252.400878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.400878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.437553 (E_RNA) where: Base-Base interactions energy: -154.732 where: short stacking energy: -90.781 Base-Backbone interact. energy: -0.165 local terms energy: -97.541181 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -245.529519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.529519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.167688 (E_RNA) where: Base-Base interactions energy: -151.445 where: short stacking energy: -81.247 Base-Backbone interact. energy: 0.889 local terms energy: -96.610752 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -223.003315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.003315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.866701 (E_RNA) where: Base-Base interactions energy: -140.929 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.738 local terms energy: -84.199310 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -10.228 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: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -205.022118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.022118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.500407 (E_RNA) where: Base-Base interactions energy: -123.323 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.437 local terms energy: -82.740603 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -211.163590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.163590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.163590 (E_RNA) where: Base-Base interactions energy: -124.921 where: short stacking energy: -61.115 Base-Backbone interact. energy: -1.025 local terms energy: -85.216932 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -212.958206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.958206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.007617 (E_RNA) where: Base-Base interactions energy: -131.771 where: short stacking energy: -71.299 Base-Backbone interact. energy: -0.202 local terms energy: -81.034450 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -175.223670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.223670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.233782 (E_RNA) where: Base-Base interactions energy: -107.027 where: short stacking energy: -51.023 Base-Backbone interact. energy: 0.231 local terms energy: -68.437998 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -186.391131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.391131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.543942 (E_RNA) where: Base-Base interactions energy: -109.146 where: short stacking energy: -57.413 Base-Backbone interact. energy: 1.459 local terms energy: -78.857636 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -180.734046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.734046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.755092 (E_RNA) where: Base-Base interactions energy: -101.514 where: short stacking energy: -52.944 Base-Backbone interact. energy: -0.392 local terms energy: -78.849494 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -7.356 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: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -281.817943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.817943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.891145 (E_RNA) where: Base-Base interactions energy: -172.987 where: short stacking energy: -91.021 Base-Backbone interact. energy: 0.962 local terms energy: -109.866349 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -260.048481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.048481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.061548 (E_RNA) where: Base-Base interactions energy: -157.701 where: short stacking energy: -89.051 Base-Backbone interact. energy: -0.695 local terms energy: -101.665539 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -234.427712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.427712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.791913 (E_RNA) where: Base-Base interactions energy: -135.449 where: short stacking energy: -85.016 Base-Backbone interact. energy: -0.043 local terms energy: -100.299937 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -224.652856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.652856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.789185 (E_RNA) where: Base-Base interactions energy: -135.878 where: short stacking energy: -72.925 Base-Backbone interact. energy: -0.167 local terms energy: -90.743365 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -18.185 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: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -221.147960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.147960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.185917 (E_RNA) where: Base-Base interactions energy: -131.150 where: short stacking energy: -72.317 Base-Backbone interact. energy: -0.977 local terms energy: -89.058842 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -196.525667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.525667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.531378 (E_RNA) where: Base-Base interactions energy: -113.807 where: short stacking energy: -55.675 Base-Backbone interact. energy: -0.094 local terms energy: -82.630443 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -189.624197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.624197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.643805 (E_RNA) where: Base-Base interactions energy: -109.743 where: short stacking energy: -53.445 Base-Backbone interact. energy: -0.519 local terms energy: -79.381897 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -6.261 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: 302 Temperature: 1.250000 Total energy: -172.159337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.159337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.331268 (E_RNA) where: Base-Base interactions energy: -102.014 where: short stacking energy: -61.434 Base-Backbone interact. energy: -0.066 local terms energy: -70.251216 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -12.541 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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -191.264758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.264758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.264758 (E_RNA) where: Base-Base interactions energy: -124.189 where: short stacking energy: -72.660 Base-Backbone interact. energy: 0.100 local terms energy: -67.176356 where: bonds (distance) C4'-P energy: -7.605 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -12.396 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: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -190.097325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.097325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.136759 (E_RNA) where: Base-Base interactions energy: -113.060 where: short stacking energy: -57.620 Base-Backbone interact. energy: -0.095 local terms energy: -76.981786 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -277.577159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.577159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.659833 (E_RNA) where: Base-Base interactions energy: -166.368 where: short stacking energy: -95.189 Base-Backbone interact. energy: -0.003 local terms energy: -111.289136 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -257.059697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.059697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.064269 (E_RNA) where: Base-Base interactions energy: -150.042 where: short stacking energy: -91.885 Base-Backbone interact. energy: -0.428 local terms energy: -106.593566 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -26.927 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: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -232.795403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.795403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.592136 (E_RNA) where: Base-Base interactions energy: -141.596 where: short stacking energy: -72.586 Base-Backbone interact. energy: -0.198 local terms energy: -92.797868 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -245.527701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.527701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.565994 (E_RNA) where: Base-Base interactions energy: -144.748 where: short stacking energy: -72.859 Base-Backbone interact. energy: -0.086 local terms energy: -100.731346 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -24.032 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -221.312211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.312211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.312211 (E_RNA) where: Base-Base interactions energy: -135.135 where: short stacking energy: -69.134 Base-Backbone interact. energy: -0.596 local terms energy: -85.581763 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -207.995873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.995873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.018743 (E_RNA) where: Base-Base interactions energy: -127.762 where: short stacking energy: -69.799 Base-Backbone interact. energy: -0.249 local terms energy: -80.007887 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -188.237732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.237732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.368074 (E_RNA) where: Base-Base interactions energy: -113.639 where: short stacking energy: -60.159 Base-Backbone interact. energy: -0.221 local terms energy: -74.507917 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -12.661 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -183.365309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.365309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.042787 (E_RNA) where: Base-Base interactions energy: -115.787 where: short stacking energy: -56.816 Base-Backbone interact. energy: -0.221 local terms energy: -69.034175 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -9.893 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -175.665413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.665413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.154800 (E_RNA) where: Base-Base interactions energy: -93.973 where: short stacking energy: -42.841 Base-Backbone interact. energy: -0.387 local terms energy: -82.795497 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: 0.278 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: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -152.476871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.476871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.479462 (E_RNA) where: Base-Base interactions energy: -84.596 where: short stacking energy: -40.926 Base-Backbone interact. energy: -0.104 local terms energy: -67.778527 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -298.688355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.688355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.688355 (E_RNA) where: Base-Base interactions energy: -189.190 where: short stacking energy: -121.383 Base-Backbone interact. energy: -0.007 local terms energy: -109.491559 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -262.740724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.740724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.781793 (E_RNA) where: Base-Base interactions energy: -161.552 where: short stacking energy: -97.673 Base-Backbone interact. energy: -0.040 local terms energy: -101.190439 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -252.027932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.027932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.252116 (E_RNA) where: Base-Base interactions energy: -149.882 where: short stacking energy: -96.170 Base-Backbone interact. energy: 0.385 local terms energy: -102.754773 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -28.807 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: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -220.919613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.919613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.870757 (E_RNA) where: Base-Base interactions energy: -135.121 where: short stacking energy: -70.355 Base-Backbone interact. energy: -0.462 local terms energy: -87.287708 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -14.166 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: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -226.263098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.263098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.323756 (E_RNA) where: Base-Base interactions energy: -138.479 where: short stacking energy: -79.928 Base-Backbone interact. energy: 0.874 local terms energy: -88.718030 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -209.851938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.851938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.851938 (E_RNA) where: Base-Base interactions energy: -141.207 where: short stacking energy: -62.960 Base-Backbone interact. energy: 0.237 local terms energy: -68.881300 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -8.542 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -210.819764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.819764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.635988 (E_RNA) where: Base-Base interactions energy: -139.451 where: short stacking energy: -60.383 Base-Backbone interact. energy: -0.162 local terms energy: -73.022848 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -12.819 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -214.649833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.649833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.649833 (E_RNA) where: Base-Base interactions energy: -126.873 where: short stacking energy: -71.057 Base-Backbone interact. energy: -0.011 local terms energy: -87.765961 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -175.258975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.258975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.282292 (E_RNA) where: Base-Base interactions energy: -105.972 where: short stacking energy: -66.466 Base-Backbone interact. energy: -0.265 local terms energy: -71.045586 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -4.811 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 2.023 (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: 304 Temperature: 1.350000 Total energy: -169.722241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.722241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.536859 (E_RNA) where: Base-Base interactions energy: -87.879 where: short stacking energy: -51.932 Base-Backbone interact. energy: -0.011 local terms energy: -83.646987 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -6.113 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: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -289.659179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.659179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.674055 (E_RNA) where: Base-Base interactions energy: -177.177 where: short stacking energy: -109.950 Base-Backbone interact. energy: 0.313 local terms energy: -112.809413 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -281.909538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.909538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.979167 (E_RNA) where: Base-Base interactions energy: -171.110 where: short stacking energy: -95.225 Base-Backbone interact. energy: -0.099 local terms energy: -110.769769 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -255.952466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.952466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.007312 (E_RNA) where: Base-Base interactions energy: -152.611 where: short stacking energy: -89.796 Base-Backbone interact. energy: -0.120 local terms energy: -103.276043 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -252.762199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.762199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.762199 (E_RNA) where: Base-Base interactions energy: -154.020 where: short stacking energy: -86.248 Base-Backbone interact. energy: -0.729 local terms energy: -98.013304 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -23.999 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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -219.696325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.696325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.729215 (E_RNA) where: Base-Base interactions energy: -123.005 where: short stacking energy: -66.109 Base-Backbone interact. energy: -0.031 local terms energy: -96.693529 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -15.629 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -202.168084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.168084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.168084 (E_RNA) where: Base-Base interactions energy: -119.897 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.323 local terms energy: -81.947794 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -183.464182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.464182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.571368 (E_RNA) where: Base-Base interactions energy: -106.541 where: short stacking energy: -57.685 Base-Backbone interact. energy: -0.322 local terms energy: -76.707556 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -11.831 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: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -189.407936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.407936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.166007 (E_RNA) where: Base-Base interactions energy: -107.983 where: short stacking energy: -53.271 Base-Backbone interact. energy: -0.819 local terms energy: -82.364206 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -184.412655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.412655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.430255 (E_RNA) where: Base-Base interactions energy: -106.629 where: short stacking energy: -60.798 Base-Backbone interact. energy: 0.616 local terms energy: -78.417016 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -160.740808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.740808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.929627 (E_RNA) where: Base-Base interactions energy: -88.672 where: short stacking energy: -50.669 Base-Backbone interact. energy: -0.182 local terms energy: -73.076601 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -10.275 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -297.935668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.935668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.956721 (E_RNA) where: Base-Base interactions energy: -181.905 where: short stacking energy: -110.382 Base-Backbone interact. energy: -0.003 local terms energy: -116.048493 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -281.438728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.438728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.456112 (E_RNA) where: Base-Base interactions energy: -171.267 where: short stacking energy: -101.606 Base-Backbone interact. energy: -0.040 local terms energy: -110.148814 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -30.918 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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -245.716332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.716332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.716332 (E_RNA) where: Base-Base interactions energy: -147.261 where: short stacking energy: -76.483 Base-Backbone interact. energy: -0.645 local terms energy: -97.810006 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -16.376 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -225.708690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.708690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.922653 (E_RNA) where: Base-Base interactions energy: -136.972 where: short stacking energy: -76.077 Base-Backbone interact. energy: -0.192 local terms energy: -88.758732 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -18.133 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: 306 Temperature: 1.100000 Total energy: -235.570485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.570485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.570485 (E_RNA) where: Base-Base interactions energy: -145.609 where: short stacking energy: -76.191 Base-Backbone interact. energy: -0.206 local terms energy: -89.754957 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -208.356284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.356284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.774652 (E_RNA) where: Base-Base interactions energy: -127.409 where: short stacking energy: -57.084 Base-Backbone interact. energy: 0.324 local terms energy: -81.689929 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -7.472 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -182.728021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.728021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.493958 (E_RNA) where: Base-Base interactions energy: -100.177 where: short stacking energy: -57.471 Base-Backbone interact. energy: -0.268 local terms energy: -84.048554 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -195.437301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.437301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.318556 (E_RNA) where: Base-Base interactions energy: -119.885 where: short stacking energy: -49.562 Base-Backbone interact. energy: -0.468 local terms energy: -75.966196 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -157.026915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.026915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.342284 (E_RNA) where: Base-Base interactions energy: -82.148 where: short stacking energy: -43.647 Base-Backbone interact. energy: -0.034 local terms energy: -75.159972 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -204.440471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.440471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.440471 (E_RNA) where: Base-Base interactions energy: -134.285 where: short stacking energy: -69.276 Base-Backbone interact. energy: -0.159 local terms energy: -69.996222 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -11.401 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: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -288.581108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.581108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.581108 (E_RNA) where: Base-Base interactions energy: -174.460 where: short stacking energy: -102.586 Base-Backbone interact. energy: -0.060 local terms energy: -114.060320 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -27.039 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: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -280.018374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.018374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.018374 (E_RNA) where: Base-Base interactions energy: -174.585 where: short stacking energy: -103.817 Base-Backbone interact. energy: -0.024 local terms energy: -105.409819 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -31.019 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: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -256.177952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.177952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.241264 (E_RNA) where: Base-Base interactions energy: -158.302 where: short stacking energy: -93.073 Base-Backbone interact. energy: -0.951 local terms energy: -96.988600 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -224.123652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.123652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.191959 (E_RNA) where: Base-Base interactions energy: -131.590 where: short stacking energy: -77.662 Base-Backbone interact. energy: -0.082 local terms energy: -92.519065 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -208.786570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.786570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.786570 (E_RNA) where: Base-Base interactions energy: -137.180 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.351 local terms energy: -71.255016 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -211.844689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.844689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.807326 (E_RNA) where: Base-Base interactions energy: -123.671 where: short stacking energy: -75.183 Base-Backbone interact. energy: 0.718 local terms energy: -90.854388 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -18.356 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: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -203.027999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.027999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.067418 (E_RNA) where: Base-Base interactions energy: -125.207 where: short stacking energy: -59.549 Base-Backbone interact. energy: -0.323 local terms energy: -77.537308 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -168.041644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.041644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.118968 (E_RNA) where: Base-Base interactions energy: -101.406 where: short stacking energy: -54.919 Base-Backbone interact. energy: -0.074 local terms energy: -66.639067 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -188.281989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.281989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.415916 (E_RNA) where: Base-Base interactions energy: -104.558 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.265 local terms energy: -83.592869 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -168.645977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.645977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.759925 (E_RNA) where: Base-Base interactions energy: -96.774 where: short stacking energy: -50.907 Base-Backbone interact. energy: -0.113 local terms energy: -72.872551 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -14.154 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: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -293.146599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.146599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.214970 (E_RNA) where: Base-Base interactions energy: -188.288 where: short stacking energy: -99.985 Base-Backbone interact. energy: -0.510 local terms energy: -104.417659 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -271.499539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.499539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.512600 (E_RNA) where: Base-Base interactions energy: -167.852 where: short stacking energy: -96.521 Base-Backbone interact. energy: -0.007 local terms energy: -103.653155 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -262.846167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.846167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.886593 (E_RNA) where: Base-Base interactions energy: -160.518 where: short stacking energy: -92.181 Base-Backbone interact. energy: -0.094 local terms energy: -102.273682 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -239.612741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.612741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.612741 (E_RNA) where: Base-Base interactions energy: -150.793 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.075 local terms energy: -88.744428 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -220.807461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.807461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.835429 (E_RNA) where: Base-Base interactions energy: -128.914 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.010 local terms energy: -91.911537 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -221.401190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.401190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.421492 (E_RNA) where: Base-Base interactions energy: -130.345 where: short stacking energy: -69.827 Base-Backbone interact. energy: 2.081 local terms energy: -93.157809 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -17.790 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: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -175.071422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.071422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.071422 (E_RNA) where: Base-Base interactions energy: -104.929 where: short stacking energy: -47.601 Base-Backbone interact. energy: -0.695 local terms energy: -69.447716 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -197.836984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.836984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.838181 (E_RNA) where: Base-Base interactions energy: -112.603 where: short stacking energy: -58.018 Base-Backbone interact. energy: -0.578 local terms energy: -84.656937 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -10.871 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -176.172906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.172906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.652200 (E_RNA) where: Base-Base interactions energy: -106.632 where: short stacking energy: -44.914 Base-Backbone interact. energy: -1.003 local terms energy: -70.016926 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -194.551805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.551805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.718261 (E_RNA) where: Base-Base interactions energy: -123.168 where: short stacking energy: -56.335 Base-Backbone interact. energy: -0.279 local terms energy: -71.271387 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -7.234 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -285.879212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.879212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.983758 (E_RNA) where: Base-Base interactions energy: -181.887 where: short stacking energy: -94.891 Base-Backbone interact. energy: 0.387 local terms energy: -104.483271 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -25.651 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: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -257.603909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.603909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.014817 (E_RNA) where: Base-Base interactions energy: -154.663 where: short stacking energy: -97.707 Base-Backbone interact. energy: -0.009 local terms energy: -105.342589 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -235.272800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.272800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.399078 (E_RNA) where: Base-Base interactions energy: -142.154 where: short stacking energy: -80.234 Base-Backbone interact. energy: -0.280 local terms energy: -92.965350 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -257.136800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.136800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.154353 (E_RNA) where: Base-Base interactions energy: -159.529 where: short stacking energy: -90.117 Base-Backbone interact. energy: -0.150 local terms energy: -97.475971 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -214.249389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.249389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.271236 (E_RNA) where: Base-Base interactions energy: -129.357 where: short stacking energy: -62.862 Base-Backbone interact. energy: -0.118 local terms energy: -84.796388 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -14.572 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: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -205.781210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.781210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.781210 (E_RNA) where: Base-Base interactions energy: -133.611 where: short stacking energy: -66.791 Base-Backbone interact. energy: -0.271 local terms energy: -71.899489 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -206.996411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.996411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.052054 (E_RNA) where: Base-Base interactions energy: -140.854 where: short stacking energy: -66.916 Base-Backbone interact. energy: -0.668 local terms energy: -65.530615 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -204.741555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.741555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.138315 (E_RNA) where: Base-Base interactions energy: -127.514 where: short stacking energy: -76.961 Base-Backbone interact. energy: -0.056 local terms energy: -78.568013 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -17.620 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -180.050850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.050850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.957246 (E_RNA) where: Base-Base interactions energy: -113.840 where: short stacking energy: -57.980 Base-Backbone interact. energy: -0.348 local terms energy: -67.769701 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -6.919 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -174.412142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.412142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.569599 (E_RNA) where: Base-Base interactions energy: -101.674 where: short stacking energy: -45.197 Base-Backbone interact. energy: -0.160 local terms energy: -72.735536 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -277.048909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.048909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.057041 (E_RNA) where: Base-Base interactions energy: -168.155 where: short stacking energy: -104.631 Base-Backbone interact. energy: -0.003 local terms energy: -108.898605 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -30.056 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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -254.677860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.677860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.128301 (E_RNA) where: Base-Base interactions energy: -153.870 where: short stacking energy: -92.622 Base-Backbone interact. energy: -0.050 local terms energy: -103.207917 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -252.016444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.016444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.051387 (E_RNA) where: Base-Base interactions energy: -145.972 where: short stacking energy: -80.173 Base-Backbone interact. energy: -0.026 local terms energy: -106.053098 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -238.159002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.159002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.177018 (E_RNA) where: Base-Base interactions energy: -144.700 where: short stacking energy: -82.829 Base-Backbone interact. energy: -0.130 local terms energy: -93.347124 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -236.872848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.872848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.899653 (E_RNA) where: Base-Base interactions energy: -137.542 where: short stacking energy: -71.821 Base-Backbone interact. energy: -0.162 local terms energy: -99.195639 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -203.831420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.831420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.055548 (E_RNA) where: Base-Base interactions energy: -127.515 where: short stacking energy: -63.606 Base-Backbone interact. energy: -0.376 local terms energy: -78.164482 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -229.856028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.856028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.868882 (E_RNA) where: Base-Base interactions energy: -138.618 where: short stacking energy: -76.588 Base-Backbone interact. energy: -0.754 local terms energy: -90.496701 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -20.905 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: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -172.464043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.464043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.285925 (E_RNA) where: Base-Base interactions energy: -112.454 where: short stacking energy: -45.938 Base-Backbone interact. energy: -2.014 local terms energy: -59.817516 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -177.338292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.338292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.355655 (E_RNA) where: Base-Base interactions energy: -106.457 where: short stacking energy: -63.390 Base-Backbone interact. energy: -0.379 local terms energy: -70.519881 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -14.639 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: 310 Temperature: 1.350000 Total energy: -159.500896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.500896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.681861 (E_RNA) where: Base-Base interactions energy: -82.159 where: short stacking energy: -45.426 Base-Backbone interact. energy: -0.172 local terms energy: -79.351434 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -1.672 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: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -272.244786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.244786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.291380 (E_RNA) where: Base-Base interactions energy: -166.777 where: short stacking energy: -94.106 Base-Backbone interact. energy: -0.006 local terms energy: -105.507803 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -296.487477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.487477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.619287 (E_RNA) where: Base-Base interactions energy: -198.581 where: short stacking energy: -106.555 Base-Backbone interact. energy: 0.026 local terms energy: -98.064586 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -246.802409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.802409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.786451 (E_RNA) where: Base-Base interactions energy: -159.052 where: short stacking energy: -85.158 Base-Backbone interact. energy: 0.148 local terms energy: -89.882529 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -23.306 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -248.081290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.081290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.081290 (E_RNA) where: Base-Base interactions energy: -152.111 where: short stacking energy: -91.012 Base-Backbone interact. energy: -0.106 local terms energy: -95.864098 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -233.660794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.660794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.865293 (E_RNA) where: Base-Base interactions energy: -144.083 where: short stacking energy: -84.074 Base-Backbone interact. energy: 0.289 local terms energy: -93.071534 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -194.964339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.964339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.027569 (E_RNA) where: Base-Base interactions energy: -108.339 where: short stacking energy: -55.123 Base-Backbone interact. energy: -0.623 local terms energy: -86.064923 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -16.123 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: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -198.336680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.336680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.292203 (E_RNA) where: Base-Base interactions energy: -121.749 where: short stacking energy: -59.192 Base-Backbone interact. energy: -0.365 local terms energy: -78.178418 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -12.053 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -200.118298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.118298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.133778 (E_RNA) where: Base-Base interactions energy: -119.629 where: short stacking energy: -58.100 Base-Backbone interact. energy: -0.531 local terms energy: -79.973434 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -17.303 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: 311 Temperature: 1.300000 Total energy: -163.118130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.118130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.118130 (E_RNA) where: Base-Base interactions energy: -94.686 where: short stacking energy: -46.569 Base-Backbone interact. energy: 2.127 local terms energy: -70.558611 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -159.471335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.471335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.471335 (E_RNA) where: Base-Base interactions energy: -89.098 where: short stacking energy: -48.175 Base-Backbone interact. energy: 0.411 local terms energy: -70.784998 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -5.492 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: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -289.747610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.747610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.786320 (E_RNA) where: Base-Base interactions energy: -185.248 where: short stacking energy: -94.078 Base-Backbone interact. energy: -0.798 local terms energy: -103.740371 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -266.324246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.324246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.428143 (E_RNA) where: Base-Base interactions energy: -155.790 where: short stacking energy: -92.287 Base-Backbone interact. energy: -0.014 local terms energy: -110.624818 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -256.338611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.338611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.418483 (E_RNA) where: Base-Base interactions energy: -156.093 where: short stacking energy: -93.944 Base-Backbone interact. energy: -0.001 local terms energy: -100.323924 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -228.453483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.453483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.132077 (E_RNA) where: Base-Base interactions energy: -132.000 where: short stacking energy: -78.183 Base-Backbone interact. energy: 1.018 local terms energy: -99.149220 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -200.750769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.750769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.859424 (E_RNA) where: Base-Base interactions energy: -119.288 where: short stacking energy: -65.745 Base-Backbone interact. energy: -0.135 local terms energy: -81.436308 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -241.342622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.342622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.091165 (E_RNA) where: Base-Base interactions energy: -153.379 where: short stacking energy: -84.141 Base-Backbone interact. energy: -0.019 local terms energy: -90.693160 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 2.749 (S_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: -198.023754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.023754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.077799 (E_RNA) where: Base-Base interactions energy: -109.171 where: short stacking energy: -67.087 Base-Backbone interact. energy: -0.160 local terms energy: -89.746590 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -14.136 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -193.724367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.724367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.189994 (E_RNA) where: Base-Base interactions energy: -117.563 where: short stacking energy: -55.816 Base-Backbone interact. energy: -0.224 local terms energy: -78.402919 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -12.339 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -181.651207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.651207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.683946 (E_RNA) where: Base-Base interactions energy: -104.592 where: short stacking energy: -59.378 Base-Backbone interact. energy: -0.281 local terms energy: -76.811101 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -15.826 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: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -165.633067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.633067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.722284 (E_RNA) where: Base-Base interactions energy: -102.063 where: short stacking energy: -60.429 Base-Backbone interact. energy: -0.105 local terms energy: -63.553734 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -0.044 tors. eta vs tors. theta energy: -16.835 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -301.598720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.598720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.598720 (E_RNA) where: Base-Base interactions energy: -195.107 where: short stacking energy: -96.407 Base-Backbone interact. energy: -0.152 local terms energy: -106.339546 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -266.854242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.854242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.854242 (E_RNA) where: Base-Base interactions energy: -171.439 where: short stacking energy: -101.984 Base-Backbone interact. energy: -0.043 local terms energy: -95.372129 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -23.626 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: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -255.026315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.026315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.090628 (E_RNA) where: Base-Base interactions energy: -149.531 where: short stacking energy: -90.603 Base-Backbone interact. energy: -0.037 local terms energy: -105.523279 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -230.790747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.790747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.015030 (E_RNA) where: Base-Base interactions energy: -138.388 where: short stacking energy: -84.207 Base-Backbone interact. energy: -0.112 local terms energy: -93.514686 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -20.819 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: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -193.432247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.432247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.432247 (E_RNA) where: Base-Base interactions energy: -108.013 where: short stacking energy: -49.113 Base-Backbone interact. energy: -0.183 local terms energy: -85.236578 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -7.254 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: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -214.941979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.941979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.299936 (E_RNA) where: Base-Base interactions energy: -128.153 where: short stacking energy: -79.415 Base-Backbone interact. energy: -0.225 local terms energy: -86.921901 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -209.354057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.354057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.553063 (E_RNA) where: Base-Base interactions energy: -129.926 where: short stacking energy: -63.080 Base-Backbone interact. energy: 1.828 local terms energy: -81.455251 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -7.626 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -200.389516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.389516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.922978 (E_RNA) where: Base-Base interactions energy: -132.768 where: short stacking energy: -67.777 Base-Backbone interact. energy: -0.474 local terms energy: -69.680592 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -173.707862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.707862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.799211 (E_RNA) where: Base-Base interactions energy: -113.651 where: short stacking energy: -52.990 Base-Backbone interact. energy: 0.477 local terms energy: -62.625197 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -173.239965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.239965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.288438 (E_RNA) where: Base-Base interactions energy: -93.302 where: short stacking energy: -44.481 Base-Backbone interact. energy: -0.066 local terms energy: -79.920068 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -286.820337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.820337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.820337 (E_RNA) where: Base-Base interactions energy: -185.340 where: short stacking energy: -91.414 Base-Backbone interact. energy: 0.031 local terms energy: -101.510882 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -25.652 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: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -247.189174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.189174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.205621 (E_RNA) where: Base-Base interactions energy: -159.169 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.015 local terms energy: -88.021711 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -19.533 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: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -236.529472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.529472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.766343 (E_RNA) where: Base-Base interactions energy: -139.645 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.026 local terms energy: -98.095685 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -250.781736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.781736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.792768 (E_RNA) where: Base-Base interactions energy: -155.937 where: short stacking energy: -95.671 Base-Backbone interact. energy: 1.269 local terms energy: -96.124538 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -199.318472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.318472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.332783 (E_RNA) where: Base-Base interactions energy: -118.121 where: short stacking energy: -57.895 Base-Backbone interact. energy: -0.446 local terms energy: -80.765251 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -10.481 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -182.305703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.305703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.305703 (E_RNA) where: Base-Base interactions energy: -100.338 where: short stacking energy: -60.960 Base-Backbone interact. energy: -0.203 local terms energy: -81.764317 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -189.346415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.346415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.142667 (E_RNA) where: Base-Base interactions energy: -106.013 where: short stacking energy: -56.133 Base-Backbone interact. energy: -0.596 local terms energy: -84.533446 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -10.128 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -203.428936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.428936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.657295 (E_RNA) where: Base-Base interactions energy: -128.088 where: short stacking energy: -61.092 Base-Backbone interact. energy: -0.063 local terms energy: -76.506346 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -11.631 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: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -165.635446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.635446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.374732 (E_RNA) where: Base-Base interactions energy: -85.527 where: short stacking energy: -43.616 Base-Backbone interact. energy: -0.687 local terms energy: -81.160911 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -156.090978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.090978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.140589 (E_RNA) where: Base-Base interactions energy: -80.956 where: short stacking energy: -40.996 Base-Backbone interact. energy: -0.979 local terms energy: -74.205342 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -4.630 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: 315 Temperature: 0.900000 Total energy: -297.074124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.074124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.158337 (E_RNA) where: Base-Base interactions energy: -187.913 where: short stacking energy: -95.215 Base-Backbone interact. energy: -0.280 local terms energy: -108.965569 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -244.295838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.295838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.377493 (E_RNA) where: Base-Base interactions energy: -148.476 where: short stacking energy: -88.542 Base-Backbone interact. energy: 1.099 local terms energy: -97.001131 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -233.242450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.242450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.113393 (E_RNA) where: Base-Base interactions energy: -148.395 where: short stacking energy: -77.373 Base-Backbone interact. energy: -0.396 local terms energy: -86.322145 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -244.602689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.602689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.602689 (E_RNA) where: Base-Base interactions energy: -145.084 where: short stacking energy: -85.794 Base-Backbone interact. energy: -0.596 local terms energy: -98.923092 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -21.267 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: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -192.327068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.327068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.412401 (E_RNA) where: Base-Base interactions energy: -114.100 where: short stacking energy: -54.541 Base-Backbone interact. energy: -0.656 local terms energy: -77.655791 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -7.682 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: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -214.337013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.337013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.337013 (E_RNA) where: Base-Base interactions energy: -128.345 where: short stacking energy: -61.291 Base-Backbone interact. energy: -0.443 local terms energy: -85.548728 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -174.874492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.874492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.874492 (E_RNA) where: Base-Base interactions energy: -104.300 where: short stacking energy: -56.098 Base-Backbone interact. energy: -0.523 local terms energy: -70.051234 where: bonds (distance) C4'-P energy: -9.943 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -6.311 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: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -167.385615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.385615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.385615 (E_RNA) where: Base-Base interactions energy: -87.466 where: short stacking energy: -52.698 Base-Backbone interact. energy: -0.093 local terms energy: -79.825781 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -8.670 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -213.244613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.244613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.325066 (E_RNA) where: Base-Base interactions energy: -123.682 where: short stacking energy: -77.704 Base-Backbone interact. energy: -0.632 local terms energy: -89.011397 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -159.449970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.449970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.531480 (E_RNA) where: Base-Base interactions energy: -90.836 where: short stacking energy: -50.583 Base-Backbone interact. energy: -0.166 local terms energy: -68.529102 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -9.808 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -10.180 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: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -298.308871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.308871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.312410 (E_RNA) where: Base-Base interactions energy: -202.571 where: short stacking energy: -92.991 Base-Backbone interact. energy: -0.151 local terms energy: -95.589716 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -21.621 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: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -238.944924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.944924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.944924 (E_RNA) where: Base-Base interactions energy: -145.404 where: short stacking energy: -86.258 Base-Backbone interact. energy: 0.113 local terms energy: -93.653651 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -244.490547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.490547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.526681 (E_RNA) where: Base-Base interactions energy: -149.157 where: short stacking energy: -86.483 Base-Backbone interact. energy: -0.036 local terms energy: -95.333156 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -222.087321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.087321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.606558 (E_RNA) where: Base-Base interactions energy: -134.339 where: short stacking energy: -81.999 Base-Backbone interact. energy: -0.465 local terms energy: -89.802455 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -244.714285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.714285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.714285 (E_RNA) where: Base-Base interactions energy: -151.857 where: short stacking energy: -71.878 Base-Backbone interact. energy: -1.056 local terms energy: -91.800879 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -200.849066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.849066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.872965 (E_RNA) where: Base-Base interactions energy: -112.880 where: short stacking energy: -67.491 Base-Backbone interact. energy: -0.052 local terms energy: -87.941420 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -17.777 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: 316 Temperature: 1.200000 Total energy: -178.466543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.466543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.501143 (E_RNA) where: Base-Base interactions energy: -103.865 where: short stacking energy: -44.885 Base-Backbone interact. energy: 0.043 local terms energy: -74.679111 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -12.006 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: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -173.641004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.641004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.656409 (E_RNA) where: Base-Base interactions energy: -97.657 where: short stacking energy: -45.623 Base-Backbone interact. energy: -0.566 local terms energy: -75.433455 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -2.827 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: 316 Temperature: 1.300000 Total energy: -163.981375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.981375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.981375 (E_RNA) where: Base-Base interactions energy: -86.371 where: short stacking energy: -39.911 Base-Backbone interact. energy: -0.938 local terms energy: -76.672354 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -204.045753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.045753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.545231 (E_RNA) where: Base-Base interactions energy: -135.788 where: short stacking energy: -63.414 Base-Backbone interact. energy: 0.571 local terms energy: -69.328652 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -10.272 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -299.514524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.514524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.514524 (E_RNA) where: Base-Base interactions energy: -206.009 where: short stacking energy: -93.695 Base-Backbone interact. energy: 2.066 local terms energy: -95.571907 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -19.992 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: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -255.759991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.759991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.776868 (E_RNA) where: Base-Base interactions energy: -155.417 where: short stacking energy: -83.097 Base-Backbone interact. energy: -0.017 local terms energy: -100.343240 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -242.943572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.943572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.943572 (E_RNA) where: Base-Base interactions energy: -146.520 where: short stacking energy: -78.568 Base-Backbone interact. energy: -0.389 local terms energy: -96.035113 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -19.287 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: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -255.730394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.730394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.414012 (E_RNA) where: Base-Base interactions energy: -150.375 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.563 local terms energy: -105.476255 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -203.812584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.812584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.869437 (E_RNA) where: Base-Base interactions energy: -124.186 where: short stacking energy: -69.064 Base-Backbone interact. energy: -0.202 local terms energy: -81.481261 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -188.368759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.368759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.391688 (E_RNA) where: Base-Base interactions energy: -107.916 where: short stacking energy: -64.480 Base-Backbone interact. energy: -0.956 local terms energy: -79.519743 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -186.335454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.335454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.335454 (E_RNA) where: Base-Base interactions energy: -113.271 where: short stacking energy: -65.200 Base-Backbone interact. energy: 0.064 local terms energy: -73.128160 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -8.976 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: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -159.036840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.036840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.074921 (E_RNA) where: Base-Base interactions energy: -94.897 where: short stacking energy: -46.753 Base-Backbone interact. energy: -1.150 local terms energy: -63.027618 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -191.787766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.787766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.794084 (E_RNA) where: Base-Base interactions energy: -111.457 where: short stacking energy: -67.016 Base-Backbone interact. energy: 1.315 local terms energy: -81.651764 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -12.772 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: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -189.760999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.760999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.400258 (E_RNA) where: Base-Base interactions energy: -111.422 where: short stacking energy: -50.985 Base-Backbone interact. energy: -0.297 local terms energy: -78.680503 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -305.859607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.859607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.929956 (E_RNA) where: Base-Base interactions energy: -205.456 where: short stacking energy: -95.340 Base-Backbone interact. energy: -0.260 local terms energy: -100.214098 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -271.280157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.280157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.520782 (E_RNA) where: Base-Base interactions energy: -161.422 where: short stacking energy: -95.732 Base-Backbone interact. energy: -0.060 local terms energy: -110.038570 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -28.759 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: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -254.092478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.092478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.126633 (E_RNA) where: Base-Base interactions energy: -156.080 where: short stacking energy: -79.155 Base-Backbone interact. energy: -0.005 local terms energy: -98.042272 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -23.156 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: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -252.717625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.717625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.912742 (E_RNA) where: Base-Base interactions energy: -165.389 where: short stacking energy: -77.898 Base-Backbone interact. energy: 1.205 local terms energy: -88.728534 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -17.102 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: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -205.897660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.897660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.958774 (E_RNA) where: Base-Base interactions energy: -127.843 where: short stacking energy: -51.629 Base-Backbone interact. energy: -0.287 local terms energy: -77.829363 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -8.741 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -190.433234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.433234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.402675 (E_RNA) where: Base-Base interactions energy: -105.271 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.186 local terms energy: -86.945138 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -180.012136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.012136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.013415 (E_RNA) where: Base-Base interactions energy: -116.102 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.304 local terms energy: -63.607306 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -3.897 tors. eta vs tors. theta energy: -14.064 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: 318 Temperature: 1.250000 Total energy: -168.307696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.307696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.307696 (E_RNA) where: Base-Base interactions energy: -101.624 where: short stacking energy: -54.695 Base-Backbone interact. energy: -0.866 local terms energy: -65.817763 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -168.523999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.523999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.558124 (E_RNA) where: Base-Base interactions energy: -97.468 where: short stacking energy: -52.053 Base-Backbone interact. energy: -0.029 local terms energy: -71.060281 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -7.708 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: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -185.593736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.593736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.648178 (E_RNA) where: Base-Base interactions energy: -111.381 where: short stacking energy: -58.205 Base-Backbone interact. energy: -0.050 local terms energy: -74.217339 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -12.661 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: 319 Temperature: 0.900000 Total energy: -297.800181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.800181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.829409 (E_RNA) where: Base-Base interactions energy: -198.242 where: short stacking energy: -92.891 Base-Backbone interact. energy: -0.040 local terms energy: -99.547412 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -262.589276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.589276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.634428 (E_RNA) where: Base-Base interactions energy: -157.615 where: short stacking energy: -93.148 Base-Backbone interact. energy: -0.042 local terms energy: -104.976479 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -243.978597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.978597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.982505 (E_RNA) where: Base-Base interactions energy: -140.889 where: short stacking energy: -77.609 Base-Backbone interact. energy: 0.702 local terms energy: -103.794982 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -254.302328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.302328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.657268 (E_RNA) where: Base-Base interactions energy: -166.720 where: short stacking energy: -77.574 Base-Backbone interact. energy: -0.501 local terms energy: -87.435836 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.355 (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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -195.303409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.303409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.714940 (E_RNA) where: Base-Base interactions energy: -124.940 where: short stacking energy: -67.250 Base-Backbone interact. energy: 0.674 local terms energy: -71.449332 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -12.311 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: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -199.215414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.215414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.334165 (E_RNA) where: Base-Base interactions energy: -113.465 where: short stacking energy: -64.788 Base-Backbone interact. energy: -0.795 local terms energy: -85.074581 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -196.194991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.194991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.652173 (E_RNA) where: Base-Base interactions energy: -129.670 where: short stacking energy: -58.738 Base-Backbone interact. energy: 0.118 local terms energy: -67.100371 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -165.478062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.478062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.674731 (E_RNA) where: Base-Base interactions energy: -96.767 where: short stacking energy: -36.416 Base-Backbone interact. energy: -0.328 local terms energy: -68.579515 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -171.581943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.581943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.587017 (E_RNA) where: Base-Base interactions energy: -101.061 where: short stacking energy: -61.048 Base-Backbone interact. energy: 0.564 local terms energy: -71.089996 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -8.243 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: 319 Temperature: 1.350000 Total energy: -164.457887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.457887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.697763 (E_RNA) where: Base-Base interactions energy: -98.064 where: short stacking energy: -60.485 Base-Backbone interact. energy: -0.350 local terms energy: -67.283655 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 1.240 (S_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: 320 Temperature: 0.900000 Total energy: -276.221757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.221757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.221757 (E_RNA) where: Base-Base interactions energy: -170.922 where: short stacking energy: -105.045 Base-Backbone interact. energy: -0.080 local terms energy: -105.219712 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -284.844396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.844396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.995648 (E_RNA) where: Base-Base interactions energy: -186.790 where: short stacking energy: -94.926 Base-Backbone interact. energy: -0.256 local terms energy: -97.949964 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -24.032 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: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -259.429857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.429857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.429857 (E_RNA) where: Base-Base interactions energy: -157.944 where: short stacking energy: -84.067 Base-Backbone interact. energy: -0.101 local terms energy: -101.384973 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -22.213 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: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -237.145452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.145452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.185973 (E_RNA) where: Base-Base interactions energy: -137.171 where: short stacking energy: -79.081 Base-Backbone interact. energy: -0.033 local terms energy: -99.982360 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -200.186377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.186377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.215758 (E_RNA) where: Base-Base interactions energy: -125.709 where: short stacking energy: -72.893 Base-Backbone interact. energy: 0.423 local terms energy: -74.929190 where: bonds (distance) C4'-P energy: -10.668 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -11.194 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -193.394114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.394114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.670064 (E_RNA) where: Base-Base interactions energy: -105.381 where: short stacking energy: -56.132 Base-Backbone interact. energy: -0.690 local terms energy: -87.599253 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -14.546 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: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -192.545989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.545989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.591977 (E_RNA) where: Base-Base interactions energy: -120.181 where: short stacking energy: -61.079 Base-Backbone interact. energy: 0.329 local terms energy: -72.739931 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -12.445 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: 320 Temperature: 1.250000 Total energy: -207.351908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.351908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.361866 (E_RNA) where: Base-Base interactions energy: -123.204 where: short stacking energy: -53.906 Base-Backbone interact. energy: -1.189 local terms energy: -82.968782 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -11.164 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -165.362472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.362472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.651801 (E_RNA) where: Base-Base interactions energy: -100.959 where: short stacking energy: -57.867 Base-Backbone interact. energy: -0.354 local terms energy: -66.338357 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -153.433274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.433274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.473233 (E_RNA) where: Base-Base interactions energy: -83.507 where: short stacking energy: -41.462 Base-Backbone interact. energy: -0.257 local terms energy: -69.709590 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -3.132 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: 321 Temperature: 0.900000 Total energy: -291.873424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.873424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.973839 (E_RNA) where: Base-Base interactions energy: -182.174 where: short stacking energy: -108.797 Base-Backbone interact. energy: -0.001 local terms energy: -109.798717 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -32.266 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: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -277.390908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.390908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.437123 (E_RNA) where: Base-Base interactions energy: -174.647 where: short stacking energy: -92.314 Base-Backbone interact. energy: -0.371 local terms energy: -102.418921 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -25.685 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -262.462152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.462152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.503292 (E_RNA) where: Base-Base interactions energy: -165.928 where: short stacking energy: -78.977 Base-Backbone interact. energy: -0.073 local terms energy: -96.502436 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -19.506 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: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -228.425737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.425737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.500764 (E_RNA) where: Base-Base interactions energy: -148.208 where: short stacking energy: -76.206 Base-Backbone interact. energy: -0.302 local terms energy: -79.991075 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -11.880 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -242.911952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.911952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.994919 (E_RNA) where: Base-Base interactions energy: -155.761 where: short stacking energy: -85.266 Base-Backbone interact. energy: 0.158 local terms energy: -87.392346 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -185.496216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.496216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.884045 (E_RNA) where: Base-Base interactions energy: -113.054 where: short stacking energy: -61.734 Base-Backbone interact. energy: -0.305 local terms energy: -74.524586 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -10.891 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: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -207.371911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.371911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.397853 (E_RNA) where: Base-Base interactions energy: -124.220 where: short stacking energy: -64.552 Base-Backbone interact. energy: -0.157 local terms energy: -83.021280 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -164.763151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.763151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.703814 (E_RNA) where: Base-Base interactions energy: -101.498 where: short stacking energy: -59.638 Base-Backbone interact. energy: -0.696 local terms energy: -63.510079 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -0.443 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -173.459471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.459471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.786787 (E_RNA) where: Base-Base interactions energy: -100.275 where: short stacking energy: -43.751 Base-Backbone interact. energy: -0.422 local terms energy: -73.089277 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -0.190 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: 321 Temperature: 1.350000 Total energy: -164.866524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.866524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.870906 (E_RNA) where: Base-Base interactions energy: -93.168 where: short stacking energy: -48.688 Base-Backbone interact. energy: -0.067 local terms energy: -71.636096 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -10.685 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: 322 Temperature: 0.900000 Total energy: -286.443437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.443437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.506830 (E_RNA) where: Base-Base interactions energy: -178.196 where: short stacking energy: -105.947 Base-Backbone interact. energy: -1.146 local terms energy: -107.164152 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -30.929 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: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -269.950906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.950906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.950906 (E_RNA) where: Base-Base interactions energy: -175.201 where: short stacking energy: -85.121 Base-Backbone interact. energy: -0.017 local terms energy: -94.733452 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -21.354 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: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -251.999565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.999565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.026524 (E_RNA) where: Base-Base interactions energy: -158.627 where: short stacking energy: -67.267 Base-Backbone interact. energy: 3.015 local terms energy: -96.414103 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -238.441709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.441709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.441709 (E_RNA) where: Base-Base interactions energy: -152.546 where: short stacking energy: -76.675 Base-Backbone interact. energy: -0.635 local terms energy: -85.261171 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -12.768 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: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -204.999549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.999549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.095446 (E_RNA) where: Base-Base interactions energy: -115.283 where: short stacking energy: -70.544 Base-Backbone interact. energy: -0.358 local terms energy: -89.453801 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -18.034 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: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -217.672520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.672520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.719806 (E_RNA) where: Base-Base interactions energy: -122.713 where: short stacking energy: -64.881 Base-Backbone interact. energy: -0.158 local terms energy: -94.848713 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -15.485 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: 322 Temperature: 1.200000 Total energy: -186.281158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.281158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.290413 (E_RNA) where: Base-Base interactions energy: -114.971 where: short stacking energy: -55.674 Base-Backbone interact. energy: -0.168 local terms energy: -71.151287 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -10.595 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: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -173.291388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.291388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.427948 (E_RNA) where: Base-Base interactions energy: -101.313 where: short stacking energy: -63.733 Base-Backbone interact. energy: 1.680 local terms energy: -73.795035 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -14.884 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -176.840851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.840851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.010019 (E_RNA) where: Base-Base interactions energy: -105.939 where: short stacking energy: -44.239 Base-Backbone interact. energy: -0.198 local terms energy: -72.873206 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -164.861014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.861014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.535403 (E_RNA) where: Base-Base interactions energy: -95.033 where: short stacking energy: -54.043 Base-Backbone interact. energy: -0.187 local terms energy: -70.315022 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -9.304 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: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -296.777583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.777583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.777583 (E_RNA) where: Base-Base interactions energy: -183.033 where: short stacking energy: -111.536 Base-Backbone interact. energy: -0.500 local terms energy: -113.243966 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -34.952 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: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -265.375275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.375275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.375275 (E_RNA) where: Base-Base interactions energy: -169.520 where: short stacking energy: -77.889 Base-Backbone interact. energy: -0.281 local terms energy: -95.574141 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -20.669 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: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -249.547688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.547688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.547688 (E_RNA) where: Base-Base interactions energy: -153.391 where: short stacking energy: -79.645 Base-Backbone interact. energy: -0.695 local terms energy: -95.461988 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -18.952 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: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -250.232145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.232145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.300763 (E_RNA) where: Base-Base interactions energy: -155.097 where: short stacking energy: -81.868 Base-Backbone interact. energy: -0.158 local terms energy: -95.045565 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -211.951773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.951773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.023014 (E_RNA) where: Base-Base interactions energy: -119.048 where: short stacking energy: -75.735 Base-Backbone interact. energy: -0.123 local terms energy: -92.852190 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -23.453 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: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -240.347962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.347962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.406249 (E_RNA) where: Base-Base interactions energy: -152.735 where: short stacking energy: -79.970 Base-Backbone interact. energy: -0.096 local terms energy: -87.574460 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -180.120143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.120143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.160986 (E_RNA) where: Base-Base interactions energy: -108.867 where: short stacking energy: -53.072 Base-Backbone interact. energy: -0.457 local terms energy: -72.836807 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -163.663427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.663427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.845235 (E_RNA) where: Base-Base interactions energy: -95.133 where: short stacking energy: -44.682 Base-Backbone interact. energy: 0.368 local terms energy: -71.079885 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: 0.164 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: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -163.715254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.715254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.756912 (E_RNA) where: Base-Base interactions energy: -89.671 where: short stacking energy: -44.718 Base-Backbone interact. energy: -0.258 local terms energy: -73.827373 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -6.697 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: 323 Temperature: 1.350000 Total energy: -162.284925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.284925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.284925 (E_RNA) where: Base-Base interactions energy: -88.066 where: short stacking energy: -42.773 Base-Backbone interact. energy: -0.344 local terms energy: -73.875467 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -9.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -296.032670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.032670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.032670 (E_RNA) where: Base-Base interactions energy: -184.977 where: short stacking energy: -101.877 Base-Backbone interact. energy: -1.394 local terms energy: -109.661256 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -270.387040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.387040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.394338 (E_RNA) where: Base-Base interactions energy: -182.733 where: short stacking energy: -80.335 Base-Backbone interact. energy: -0.703 local terms energy: -86.958707 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -253.504211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.504211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.515213 (E_RNA) where: Base-Base interactions energy: -161.863 where: short stacking energy: -80.466 Base-Backbone interact. energy: -0.728 local terms energy: -90.924631 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -223.665211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.665211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.665211 (E_RNA) where: Base-Base interactions energy: -138.235 where: short stacking energy: -76.429 Base-Backbone interact. energy: -0.173 local terms energy: -85.256631 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -22.540 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: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -229.051030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.051030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.071067 (E_RNA) where: Base-Base interactions energy: -138.012 where: short stacking energy: -77.725 Base-Backbone interact. energy: -0.020 local terms energy: -91.039190 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -16.216 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -198.285268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.285268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.285268 (E_RNA) where: Base-Base interactions energy: -126.317 where: short stacking energy: -64.992 Base-Backbone interact. energy: -0.308 local terms energy: -71.660251 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -183.871602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.871602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.659458 (E_RNA) where: Base-Base interactions energy: -112.169 where: short stacking energy: -57.034 Base-Backbone interact. energy: 0.722 local terms energy: -74.212312 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -6.655 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: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -190.028422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.028422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.412220 (E_RNA) where: Base-Base interactions energy: -118.122 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.864 local terms energy: -73.426818 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -10.111 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -151.568460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.568460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.568460 (E_RNA) where: Base-Base interactions energy: -87.093 where: short stacking energy: -45.291 Base-Backbone interact. energy: -0.381 local terms energy: -64.094211 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -153.454172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.454172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.454172 (E_RNA) where: Base-Base interactions energy: -88.860 where: short stacking energy: -40.323 Base-Backbone interact. energy: -0.075 local terms energy: -64.519944 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -2.455 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: 325 Temperature: 0.900000 Total energy: -288.786922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.786922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.789064 (E_RNA) where: Base-Base interactions energy: -175.835 where: short stacking energy: -106.364 Base-Backbone interact. energy: -0.091 local terms energy: -112.862479 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -280.257738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.257738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.264410 (E_RNA) where: Base-Base interactions energy: -189.556 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.814 local terms energy: -89.893579 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -271.122348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.122348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.122348 (E_RNA) where: Base-Base interactions energy: -169.940 where: short stacking energy: -73.027 Base-Backbone interact. energy: -0.479 local terms energy: -100.703471 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -236.764950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.764950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.886313 (E_RNA) where: Base-Base interactions energy: -146.124 where: short stacking energy: -84.461 Base-Backbone interact. energy: -0.111 local terms energy: -90.651968 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -18.855 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: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -225.373295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.373295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.373295 (E_RNA) where: Base-Base interactions energy: -133.771 where: short stacking energy: -63.614 Base-Backbone interact. energy: -0.345 local terms energy: -91.257410 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -184.137973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.137973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.137973 (E_RNA) where: Base-Base interactions energy: -106.624 where: short stacking energy: -54.154 Base-Backbone interact. energy: -0.529 local terms energy: -76.984964 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -4.682 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -197.814507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.814507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.508940 (E_RNA) where: Base-Base interactions energy: -117.481 where: short stacking energy: -54.086 Base-Backbone interact. energy: -0.020 local terms energy: -83.008693 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -176.748921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.748921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.777997 (E_RNA) where: Base-Base interactions energy: -94.362 where: short stacking energy: -49.599 Base-Backbone interact. energy: -0.160 local terms energy: -82.256642 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -184.718644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.718644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.742080 (E_RNA) where: Base-Base interactions energy: -112.855 where: short stacking energy: -53.211 Base-Backbone interact. energy: -0.183 local terms energy: -71.703729 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -10.970 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: 325 Temperature: 1.350000 Total energy: -173.653236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.653236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.653236 (E_RNA) where: Base-Base interactions energy: -104.486 where: short stacking energy: -57.603 Base-Backbone interact. energy: 0.013 local terms energy: -69.180589 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -11.529 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -290.225773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.225773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.252876 (E_RNA) where: Base-Base interactions energy: -191.063 where: short stacking energy: -92.886 Base-Backbone interact. energy: -0.103 local terms energy: -99.086702 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -271.896295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.896295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.896295 (E_RNA) where: Base-Base interactions energy: -171.611 where: short stacking energy: -93.498 Base-Backbone interact. energy: -0.070 local terms energy: -100.215852 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -268.110494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.110494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.110494 (E_RNA) where: Base-Base interactions energy: -170.252 where: short stacking energy: -76.839 Base-Backbone interact. energy: -0.210 local terms energy: -97.648073 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -240.660314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.660314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.722670 (E_RNA) where: Base-Base interactions energy: -141.721 where: short stacking energy: -82.239 Base-Backbone interact. energy: -0.013 local terms energy: -98.988400 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -239.445838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.445838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.505124 (E_RNA) where: Base-Base interactions energy: -144.402 where: short stacking energy: -76.724 Base-Backbone interact. energy: -0.089 local terms energy: -95.014343 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -192.498908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.498908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.852818 (E_RNA) where: Base-Base interactions energy: -124.908 where: short stacking energy: -60.517 Base-Backbone interact. energy: -0.283 local terms energy: -69.662396 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 2.354 (S_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: 326 Temperature: 1.200000 Total energy: -184.728038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.728038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.534252 (E_RNA) where: Base-Base interactions energy: -116.625 where: short stacking energy: -52.177 Base-Backbone interact. energy: -0.115 local terms energy: -69.794218 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -9.726 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -195.853335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.853335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.313326 (E_RNA) where: Base-Base interactions energy: -111.688 where: short stacking energy: -65.184 Base-Backbone interact. energy: 0.888 local terms energy: -86.512916 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -18.778 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: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -204.338228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.338228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.395449 (E_RNA) where: Base-Base interactions energy: -124.205 where: short stacking energy: -69.307 Base-Backbone interact. energy: -0.069 local terms energy: -80.121195 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -13.778 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: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -162.500387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.500387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.526109 (E_RNA) where: Base-Base interactions energy: -86.304 where: short stacking energy: -48.683 Base-Backbone interact. energy: -0.503 local terms energy: -75.718782 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -291.577368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.577368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.733542 (E_RNA) where: Base-Base interactions energy: -184.769 where: short stacking energy: -101.399 Base-Backbone interact. energy: -0.988 local terms energy: -105.976397 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -281.628149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.628149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.662557 (E_RNA) where: Base-Base interactions energy: -180.174 where: short stacking energy: -86.519 Base-Backbone interact. energy: -0.194 local terms energy: -101.294727 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -251.680196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.680196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.694707 (E_RNA) where: Base-Base interactions energy: -154.416 where: short stacking energy: -81.088 Base-Backbone interact. energy: -0.500 local terms energy: -96.778551 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -239.660710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.660710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.847900 (E_RNA) where: Base-Base interactions energy: -154.488 where: short stacking energy: -87.055 Base-Backbone interact. energy: -0.227 local terms energy: -85.133069 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -19.931 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: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -224.319856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.319856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.319856 (E_RNA) where: Base-Base interactions energy: -135.848 where: short stacking energy: -71.911 Base-Backbone interact. energy: -0.372 local terms energy: -88.099505 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -13.988 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: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -200.598549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.598549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.600895 (E_RNA) where: Base-Base interactions energy: -123.895 where: short stacking energy: -66.444 Base-Backbone interact. energy: -0.330 local terms energy: -76.376254 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -7.179 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: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -190.098938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.098938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.281848 (E_RNA) where: Base-Base interactions energy: -111.008 where: short stacking energy: -62.556 Base-Backbone interact. energy: -0.829 local terms energy: -80.444980 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -197.355906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.355906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.411624 (E_RNA) where: Base-Base interactions energy: -126.086 where: short stacking energy: -59.440 Base-Backbone interact. energy: 0.016 local terms energy: -71.341793 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -14.291 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: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -189.042624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.042624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.456631 (E_RNA) where: Base-Base interactions energy: -116.635 where: short stacking energy: -70.105 Base-Backbone interact. energy: -0.210 local terms energy: -75.611396 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -185.927110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.927110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.063702 (E_RNA) where: Base-Base interactions energy: -117.138 where: short stacking energy: -43.818 Base-Backbone interact. energy: -0.712 local terms energy: -68.213096 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -2.913 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -277.322359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.322359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.322359 (E_RNA) where: Base-Base interactions energy: -176.491 where: short stacking energy: -89.309 Base-Backbone interact. energy: -0.189 local terms energy: -100.642922 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -300.724934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.724934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.724934 (E_RNA) where: Base-Base interactions energy: -201.939 where: short stacking energy: -92.640 Base-Backbone interact. energy: -0.152 local terms energy: -98.634243 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -22.723 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: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -254.363790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.363790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.415607 (E_RNA) where: Base-Base interactions energy: -152.371 where: short stacking energy: -88.995 Base-Backbone interact. energy: -0.094 local terms energy: -101.950616 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -22.020 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: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -232.216684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.216684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.216684 (E_RNA) where: Base-Base interactions energy: -144.554 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.140 local terms energy: -87.522769 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -215.539731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.539731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.744432 (E_RNA) where: Base-Base interactions energy: -121.907 where: short stacking energy: -71.261 Base-Backbone interact. energy: -0.138 local terms energy: -93.699998 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -16.942 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -233.656404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.656404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.656944 (E_RNA) where: Base-Base interactions energy: -139.506 where: short stacking energy: -77.844 Base-Backbone interact. energy: -0.007 local terms energy: -94.143695 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -20.518 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: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -183.021248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.021248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.032372 (E_RNA) where: Base-Base interactions energy: -102.190 where: short stacking energy: -57.668 Base-Backbone interact. energy: -0.916 local terms energy: -79.926273 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -8.790 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: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -164.573335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.573335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.632164 (E_RNA) where: Base-Base interactions energy: -96.608 where: short stacking energy: -53.138 Base-Backbone interact. energy: -0.612 local terms energy: -67.412330 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -10.410 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: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -181.172622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.172622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.259913 (E_RNA) where: Base-Base interactions energy: -108.674 where: short stacking energy: -62.578 Base-Backbone interact. energy: -0.173 local terms energy: -73.412868 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -13.696 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: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -174.098890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.098890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.138919 (E_RNA) where: Base-Base interactions energy: -108.119 where: short stacking energy: -42.882 Base-Backbone interact. energy: -0.399 local terms energy: -65.620898 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -3.773 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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -289.823987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.823987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.823987 (E_RNA) where: Base-Base interactions energy: -188.952 where: short stacking energy: -99.890 Base-Backbone interact. energy: -0.134 local terms energy: -100.737887 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -292.260986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.260986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.591605 (E_RNA) where: Base-Base interactions energy: -182.748 where: short stacking energy: -88.988 Base-Backbone interact. energy: -0.499 local terms energy: -109.344593 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -25.203 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: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -265.177723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.177723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.205900 (E_RNA) where: Base-Base interactions energy: -162.262 where: short stacking energy: -92.068 Base-Backbone interact. energy: -0.007 local terms energy: -102.937495 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -235.680020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.680020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.680020 (E_RNA) where: Base-Base interactions energy: -151.268 where: short stacking energy: -84.901 Base-Backbone interact. energy: 0.202 local terms energy: -84.613661 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -218.588962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.588962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.632686 (E_RNA) where: Base-Base interactions energy: -132.518 where: short stacking energy: -76.398 Base-Backbone interact. energy: 0.494 local terms energy: -86.609189 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -15.657 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: 329 Temperature: 1.150000 Total energy: -191.139120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.139120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.139120 (E_RNA) where: Base-Base interactions energy: -103.396 where: short stacking energy: -52.412 Base-Backbone interact. energy: -0.221 local terms energy: -87.522128 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -9.014 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -191.941182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.941182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.955276 (E_RNA) where: Base-Base interactions energy: -115.126 where: short stacking energy: -51.432 Base-Backbone interact. energy: -0.138 local terms energy: -76.691239 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -193.136691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.136691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.110963 (E_RNA) where: Base-Base interactions energy: -105.809 where: short stacking energy: -61.440 Base-Backbone interact. energy: -0.430 local terms energy: -88.871924 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -13.141 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: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -171.784034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.784034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.784034 (E_RNA) where: Base-Base interactions energy: -104.967 where: short stacking energy: -54.716 Base-Backbone interact. energy: -0.751 local terms energy: -66.065681 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -8.127 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -162.308072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.308072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.537096 (E_RNA) where: Base-Base interactions energy: -100.911 where: short stacking energy: -58.003 Base-Backbone interact. energy: -0.402 local terms energy: -61.224270 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -2.581 tors. eta vs tors. theta energy: -8.484 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: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -287.654346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.654346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.666910 (E_RNA) where: Base-Base interactions energy: -187.515 where: short stacking energy: -98.562 Base-Backbone interact. energy: -0.013 local terms energy: -100.138937 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -290.404238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.404238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.404238 (E_RNA) where: Base-Base interactions energy: -184.212 where: short stacking energy: -92.110 Base-Backbone interact. energy: -0.145 local terms energy: -106.047378 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -248.072175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.072175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.103179 (E_RNA) where: Base-Base interactions energy: -152.796 where: short stacking energy: -80.424 Base-Backbone interact. energy: -0.377 local terms energy: -94.930352 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -19.258 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: 330 Temperature: 1.050000 Total energy: -251.230103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.230103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.264627 (E_RNA) where: Base-Base interactions energy: -152.627 where: short stacking energy: -91.210 Base-Backbone interact. energy: -0.582 local terms energy: -98.055740 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -25.490 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: 330 Temperature: 1.100000 Total energy: -209.558679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.558679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.690958 (E_RNA) where: Base-Base interactions energy: -130.887 where: short stacking energy: -73.351 Base-Backbone interact. energy: 1.985 local terms energy: -80.788900 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -208.658179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.658179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.697810 (E_RNA) where: Base-Base interactions energy: -127.560 where: short stacking energy: -69.240 Base-Backbone interact. energy: 0.752 local terms energy: -83.889858 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -12.500 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: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -196.991890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.991890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.910549 (E_RNA) where: Base-Base interactions energy: -128.563 where: short stacking energy: -66.373 Base-Backbone interact. energy: -0.109 local terms energy: -70.239356 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -11.260 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: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -195.116657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.116657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.927410 (E_RNA) where: Base-Base interactions energy: -119.865 where: short stacking energy: -63.209 Base-Backbone interact. energy: -0.231 local terms energy: -76.831120 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -172.478354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.478354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.495971 (E_RNA) where: Base-Base interactions energy: -104.533 where: short stacking energy: -50.107 Base-Backbone interact. energy: -0.528 local terms energy: -67.434765 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -160.466812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.466812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.466812 (E_RNA) where: Base-Base interactions energy: -92.722 where: short stacking energy: -49.539 Base-Backbone interact. energy: -0.301 local terms energy: -67.444192 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -5.789 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -285.861055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.861055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.911652 (E_RNA) where: Base-Base interactions energy: -187.491 where: short stacking energy: -108.646 Base-Backbone interact. energy: -0.110 local terms energy: -98.310597 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -277.547041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.547041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.568944 (E_RNA) where: Base-Base interactions energy: -176.861 where: short stacking energy: -89.660 Base-Backbone interact. energy: -0.340 local terms energy: -100.368025 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -23.321 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: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -255.181324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.181324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.194203 (E_RNA) where: Base-Base interactions energy: -161.286 where: short stacking energy: -92.471 Base-Backbone interact. energy: -0.876 local terms energy: -93.032958 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -22.784 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: 331 Temperature: 1.050000 Total energy: -231.309852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.309852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.453950 (E_RNA) where: Base-Base interactions energy: -146.541 where: short stacking energy: -85.083 Base-Backbone interact. energy: 0.174 local terms energy: -87.086999 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 2.144 (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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -219.668133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.668133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.015768 (E_RNA) where: Base-Base interactions energy: -122.775 where: short stacking energy: -55.159 Base-Backbone interact. energy: -0.682 local terms energy: -96.559206 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -211.060415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.060415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.060415 (E_RNA) where: Base-Base interactions energy: -126.345 where: short stacking energy: -58.770 Base-Backbone interact. energy: -0.142 local terms energy: -84.573203 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -184.491128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.491128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.491128 (E_RNA) where: Base-Base interactions energy: -104.300 where: short stacking energy: -66.752 Base-Backbone interact. energy: -0.260 local terms energy: -79.931312 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -13.907 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: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -187.713138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.713138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.571878 (E_RNA) where: Base-Base interactions energy: -119.111 where: short stacking energy: -66.714 Base-Backbone interact. energy: -0.183 local terms energy: -70.278100 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -170.026347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.026347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.080432 (E_RNA) where: Base-Base interactions energy: -98.084 where: short stacking energy: -45.124 Base-Backbone interact. energy: -0.677 local terms energy: -74.319120 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -162.908795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.908795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.053246 (E_RNA) where: Base-Base interactions energy: -98.694 where: short stacking energy: -53.598 Base-Backbone interact. energy: 1.304 local terms energy: -65.662489 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -301.751669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.751669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.762726 (E_RNA) where: Base-Base interactions energy: -193.574 where: short stacking energy: -98.910 Base-Backbone interact. energy: -0.215 local terms energy: -107.973428 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -262.712948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.712948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.886833 (E_RNA) where: Base-Base interactions energy: -163.723 where: short stacking energy: -93.003 Base-Backbone interact. energy: -0.299 local terms energy: -98.864658 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -242.029990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.029990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.029990 (E_RNA) where: Base-Base interactions energy: -147.738 where: short stacking energy: -88.459 Base-Backbone interact. energy: -0.272 local terms energy: -94.019425 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -225.772114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.772114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.715101 (E_RNA) where: Base-Base interactions energy: -143.027 where: short stacking energy: -82.473 Base-Backbone interact. energy: -0.539 local terms energy: -84.148493 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -219.738421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.738421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.759917 (E_RNA) where: Base-Base interactions energy: -144.320 where: short stacking energy: -67.814 Base-Backbone interact. energy: -0.376 local terms energy: -75.064423 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -211.662601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.662601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.718236 (E_RNA) where: Base-Base interactions energy: -139.217 where: short stacking energy: -74.544 Base-Backbone interact. energy: -0.469 local terms energy: -72.032777 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -1.963 tors. eta vs tors. theta energy: -13.051 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: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -185.079730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.079730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.578453 (E_RNA) where: Base-Base interactions energy: -114.303 where: short stacking energy: -56.878 Base-Backbone interact. energy: 1.595 local terms energy: -73.870473 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -7.886 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: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -192.214435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.214435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.292676 (E_RNA) where: Base-Base interactions energy: -106.329 where: short stacking energy: -58.110 Base-Backbone interact. energy: -0.420 local terms energy: -85.543438 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -12.626 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -162.141974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.141974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.811771 (E_RNA) where: Base-Base interactions energy: -93.303 where: short stacking energy: -45.837 Base-Backbone interact. energy: -0.126 local terms energy: -70.381912 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -151.226065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.226065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.226065 (E_RNA) where: Base-Base interactions energy: -90.711 where: short stacking energy: -43.036 Base-Backbone interact. energy: -0.007 local terms energy: -60.508596 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -2.093 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: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -303.163297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.163297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.194882 (E_RNA) where: Base-Base interactions energy: -197.762 where: short stacking energy: -101.326 Base-Backbone interact. energy: 0.438 local terms energy: -105.870834 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -245.641926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.641926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.652734 (E_RNA) where: Base-Base interactions energy: -139.019 where: short stacking energy: -80.084 Base-Backbone interact. energy: -0.113 local terms energy: -106.520545 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -249.556580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.556580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.560771 (E_RNA) where: Base-Base interactions energy: -152.196 where: short stacking energy: -80.949 Base-Backbone interact. energy: -0.380 local terms energy: -96.984660 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -20.131 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -205.657362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.657362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.598188 (E_RNA) where: Base-Base interactions energy: -125.621 where: short stacking energy: -74.004 Base-Backbone interact. energy: -0.303 local terms energy: -81.673921 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -13.834 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -240.701809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.701809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.701809 (E_RNA) where: Base-Base interactions energy: -154.574 where: short stacking energy: -93.935 Base-Backbone interact. energy: -0.017 local terms energy: -86.110322 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -212.282170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.282170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.344384 (E_RNA) where: Base-Base interactions energy: -143.710 where: short stacking energy: -74.603 Base-Backbone interact. energy: -0.318 local terms energy: -68.316888 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -13.750 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: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -178.733771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.733771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.003334 (E_RNA) where: Base-Base interactions energy: -104.038 where: short stacking energy: -54.547 Base-Backbone interact. energy: -0.840 local terms energy: -76.125769 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -195.004872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.004872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.119110 (E_RNA) where: Base-Base interactions energy: -123.377 where: short stacking energy: -65.139 Base-Backbone interact. energy: -0.146 local terms energy: -71.595438 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -9.075 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -11.901 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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -167.296931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.296931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.039331 (E_RNA) where: Base-Base interactions energy: -99.643 where: short stacking energy: -46.308 Base-Backbone interact. energy: -0.615 local terms energy: -68.781324 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -153.021349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.021349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.209844 (E_RNA) where: Base-Base interactions energy: -80.594 where: short stacking energy: -37.336 Base-Backbone interact. energy: -0.174 local terms energy: -72.441455 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -10.015 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: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -316.840396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.840396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.850356 (E_RNA) where: Base-Base interactions energy: -205.631 where: short stacking energy: -102.331 Base-Backbone interact. energy: -0.196 local terms energy: -111.023612 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -247.744664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.744664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.797902 (E_RNA) where: Base-Base interactions energy: -150.809 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.462 local terms energy: -96.526303 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -250.071870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.071870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.072239 (E_RNA) where: Base-Base interactions energy: -156.626 where: short stacking energy: -91.818 Base-Backbone interact. energy: -0.079 local terms energy: -93.366979 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -240.754632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.754632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.137983 (E_RNA) where: Base-Base interactions energy: -145.146 where: short stacking energy: -75.943 Base-Backbone interact. energy: -0.137 local terms energy: -97.854446 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -16.785 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: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -206.796288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.796288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.606093 (E_RNA) where: Base-Base interactions energy: -122.506 where: short stacking energy: -58.313 Base-Backbone interact. energy: -0.815 local terms energy: -86.285894 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -10.103 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -205.204663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.204663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.297476 (E_RNA) where: Base-Base interactions energy: -125.277 where: short stacking energy: -71.416 Base-Backbone interact. energy: -0.137 local terms energy: -79.883685 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -207.120222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.120222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.231667 (E_RNA) where: Base-Base interactions energy: -126.721 where: short stacking energy: -65.152 Base-Backbone interact. energy: -0.035 local terms energy: -80.475312 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -16.463 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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -181.888880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.888880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.995306 (E_RNA) where: Base-Base interactions energy: -107.029 where: short stacking energy: -47.088 Base-Backbone interact. energy: -0.598 local terms energy: -74.368017 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -3.778 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -168.874057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.874057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.874057 (E_RNA) where: Base-Base interactions energy: -101.229 where: short stacking energy: -52.180 Base-Backbone interact. energy: -0.854 local terms energy: -66.790170 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -160.890312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.890312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.016948 (E_RNA) where: Base-Base interactions energy: -91.573 where: short stacking energy: -42.103 Base-Backbone interact. energy: -0.474 local terms energy: -70.970521 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -311.109732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.109732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.121225 (E_RNA) where: Base-Base interactions energy: -208.928 where: short stacking energy: -98.147 Base-Backbone interact. energy: -0.270 local terms energy: -101.923632 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -258.391624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.391624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.391624 (E_RNA) where: Base-Base interactions energy: -161.251 where: short stacking energy: -97.728 Base-Backbone interact. energy: -0.109 local terms energy: -97.031027 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -24.547 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: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -242.211309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.211309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.211309 (E_RNA) where: Base-Base interactions energy: -150.774 where: short stacking energy: -84.031 Base-Backbone interact. energy: -0.219 local terms energy: -91.218778 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -231.726472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.726472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.056221 (E_RNA) where: Base-Base interactions energy: -152.731 where: short stacking energy: -82.525 Base-Backbone interact. energy: -0.039 local terms energy: -80.285493 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -15.629 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -223.774209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.774209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.877381 (E_RNA) where: Base-Base interactions energy: -129.135 where: short stacking energy: -84.657 Base-Backbone interact. energy: -0.002 local terms energy: -94.740691 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -229.832872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.832872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.880808 (E_RNA) where: Base-Base interactions energy: -134.868 where: short stacking energy: -77.802 Base-Backbone interact. energy: -0.214 local terms energy: -94.799558 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -188.173602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.173602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.265321 (E_RNA) where: Base-Base interactions energy: -122.406 where: short stacking energy: -56.160 Base-Backbone interact. energy: -0.126 local terms energy: -65.733489 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -2.549 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -185.302521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.302521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.343155 (E_RNA) where: Base-Base interactions energy: -104.302 where: short stacking energy: -52.396 Base-Backbone interact. energy: 0.934 local terms energy: -81.975613 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -166.573603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.573603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.573603 (E_RNA) where: Base-Base interactions energy: -97.479 where: short stacking energy: -47.566 Base-Backbone interact. energy: 2.203 local terms energy: -71.297049 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -7.947 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -160.494454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.494454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.860126 (E_RNA) where: Base-Base interactions energy: -98.021 where: short stacking energy: -47.171 Base-Backbone interact. energy: -1.621 local terms energy: -62.217642 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -7.953 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: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -300.477203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.477203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.619757 (E_RNA) where: Base-Base interactions energy: -186.043 where: short stacking energy: -95.055 Base-Backbone interact. energy: -1.622 local terms energy: -112.955568 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -25.864 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -259.658545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.658545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.745438 (E_RNA) where: Base-Base interactions energy: -165.034 where: short stacking energy: -89.578 Base-Backbone interact. energy: -0.645 local terms energy: -94.066435 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -240.137660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.137660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.836903 (E_RNA) where: Base-Base interactions energy: -160.051 where: short stacking energy: -79.383 Base-Backbone interact. energy: -0.372 local terms energy: -81.413758 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -249.706288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.706288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.706288 (E_RNA) where: Base-Base interactions energy: -162.683 where: short stacking energy: -76.631 Base-Backbone interact. energy: 0.769 local terms energy: -87.792461 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -11.921 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -207.640836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.640836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.729551 (E_RNA) where: Base-Base interactions energy: -126.595 where: short stacking energy: -61.124 Base-Backbone interact. energy: 1.125 local terms energy: -82.259607 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -10.058 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -195.704277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.704277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.808334 (E_RNA) where: Base-Base interactions energy: -115.929 where: short stacking energy: -53.806 Base-Backbone interact. energy: 0.421 local terms energy: -80.300781 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -6.309 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: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -178.625803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.625803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.627784 (E_RNA) where: Base-Base interactions energy: -94.726 where: short stacking energy: -56.769 Base-Backbone interact. energy: -0.115 local terms energy: -83.786167 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -205.147694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.147694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.216924 (E_RNA) where: Base-Base interactions energy: -129.367 where: short stacking energy: -71.853 Base-Backbone interact. energy: -0.732 local terms energy: -75.117202 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -1.515 tors. eta vs tors. theta energy: -13.630 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: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -177.359883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.359883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.513819 (E_RNA) where: Base-Base interactions energy: -100.649 where: short stacking energy: -37.711 Base-Backbone interact. energy: 0.041 local terms energy: -78.904943 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -174.664143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.664143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.684918 (E_RNA) where: Base-Base interactions energy: -98.311 where: short stacking energy: -49.242 Base-Backbone interact. energy: 3.009 local terms energy: -79.382901 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -293.065897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.065897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.091792 (E_RNA) where: Base-Base interactions energy: -185.655 where: short stacking energy: -88.376 Base-Backbone interact. energy: -1.214 local terms energy: -106.223379 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -250.442501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.442501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.017541 (E_RNA) where: Base-Base interactions energy: -161.688 where: short stacking energy: -90.782 Base-Backbone interact. energy: 1.587 local terms energy: -91.916340 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -23.926 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: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -248.958550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.958550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.059309 (E_RNA) where: Base-Base interactions energy: -143.731 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.101 local terms energy: -105.227640 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -25.170 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: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -255.443633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.443633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.467766 (E_RNA) where: Base-Base interactions energy: -171.917 where: short stacking energy: -89.992 Base-Backbone interact. energy: -0.270 local terms energy: -83.280457 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -17.808 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -222.365206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.365206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.370770 (E_RNA) where: Base-Base interactions energy: -130.003 where: short stacking energy: -65.588 Base-Backbone interact. energy: -0.245 local terms energy: -92.122108 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -212.998272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.998272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.068667 (E_RNA) where: Base-Base interactions energy: -132.607 where: short stacking energy: -57.943 Base-Backbone interact. energy: 1.766 local terms energy: -82.228189 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -187.770357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.770357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.770357 (E_RNA) where: Base-Base interactions energy: -104.919 where: short stacking energy: -63.680 Base-Backbone interact. energy: -0.319 local terms energy: -82.532322 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -183.386025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.386025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.566649 (E_RNA) where: Base-Base interactions energy: -105.030 where: short stacking energy: -51.537 Base-Backbone interact. energy: -0.478 local terms energy: -78.058212 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -6.109 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: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -158.943551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.943551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.239883 (E_RNA) where: Base-Base interactions energy: -96.252 where: short stacking energy: -55.663 Base-Backbone interact. energy: 0.122 local terms energy: -65.109492 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 2.296 (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: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -173.878192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.878192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.881722 (E_RNA) where: Base-Base interactions energy: -93.648 where: short stacking energy: -47.043 Base-Backbone interact. energy: -0.082 local terms energy: -80.152055 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -10.177 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: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -282.657098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.657098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.661231 (E_RNA) where: Base-Base interactions energy: -171.630 where: short stacking energy: -103.664 Base-Backbone interact. energy: -0.133 local terms energy: -110.898141 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -259.319463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.319463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.901551 (E_RNA) where: Base-Base interactions energy: -163.909 where: short stacking energy: -85.854 Base-Backbone interact. energy: -0.692 local terms energy: -96.299968 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -266.830191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.830191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.895311 (E_RNA) where: Base-Base interactions energy: -172.689 where: short stacking energy: -90.814 Base-Backbone interact. energy: 0.749 local terms energy: -94.955101 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -248.700578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.700578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.762882 (E_RNA) where: Base-Base interactions energy: -152.464 where: short stacking energy: -91.287 Base-Backbone interact. energy: 0.125 local terms energy: -96.424481 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -210.981014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.981014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.040481 (E_RNA) where: Base-Base interactions energy: -129.586 where: short stacking energy: -71.770 Base-Backbone interact. energy: 0.221 local terms energy: -81.676296 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -185.631974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.631974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.049787 (E_RNA) where: Base-Base interactions energy: -106.852 where: short stacking energy: -64.933 Base-Backbone interact. energy: -0.079 local terms energy: -79.118394 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -11.074 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: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -175.379943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.379943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.459111 (E_RNA) where: Base-Base interactions energy: -98.550 where: short stacking energy: -54.143 Base-Backbone interact. energy: 1.979 local terms energy: -78.888905 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -185.471810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.471810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.592938 (E_RNA) where: Base-Base interactions energy: -110.051 where: short stacking energy: -59.211 Base-Backbone interact. energy: 1.623 local terms energy: -77.164607 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -196.455508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.455508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.534720 (E_RNA) where: Base-Base interactions energy: -126.446 where: short stacking energy: -64.056 Base-Backbone interact. energy: -0.846 local terms energy: -70.241978 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -5.485 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: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -172.658365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.658365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.856144 (E_RNA) where: Base-Base interactions energy: -107.104 where: short stacking energy: -59.800 Base-Backbone interact. energy: 0.639 local terms energy: -66.390914 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -10.134 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: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -280.456869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.456869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.456869 (E_RNA) where: Base-Base interactions energy: -169.409 where: short stacking energy: -98.361 Base-Backbone interact. energy: 0.121 local terms energy: -111.169435 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -289.182668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.182668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.182668 (E_RNA) where: Base-Base interactions energy: -182.469 where: short stacking energy: -92.551 Base-Backbone interact. energy: -1.886 local terms energy: -104.827264 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -243.846379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.846379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.088362 (E_RNA) where: Base-Base interactions energy: -153.698 where: short stacking energy: -75.858 Base-Backbone interact. energy: 0.390 local terms energy: -92.780122 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -243.621170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.621170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.628071 (E_RNA) where: Base-Base interactions energy: -153.115 where: short stacking energy: -88.004 Base-Backbone interact. energy: -0.019 local terms energy: -90.493527 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -21.935 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: 339 Temperature: 1.100000 Total energy: -227.670163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.670163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.670163 (E_RNA) where: Base-Base interactions energy: -139.357 where: short stacking energy: -75.424 Base-Backbone interact. energy: -0.104 local terms energy: -88.209255 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -202.481360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.481360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.503333 (E_RNA) where: Base-Base interactions energy: -127.100 where: short stacking energy: -58.913 Base-Backbone interact. energy: -0.013 local terms energy: -75.391101 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -8.717 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: 339 Temperature: 1.200000 Total energy: -173.461983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.461983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.461983 (E_RNA) where: Base-Base interactions energy: -99.447 where: short stacking energy: -56.490 Base-Backbone interact. energy: 0.523 local terms energy: -74.538041 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -14.177 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -193.986991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.986991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.991444 (E_RNA) where: Base-Base interactions energy: -118.655 where: short stacking energy: -61.000 Base-Backbone interact. energy: -0.450 local terms energy: -74.886591 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -188.523021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.523021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.684530 (E_RNA) where: Base-Base interactions energy: -116.464 where: short stacking energy: -49.116 Base-Backbone interact. energy: -0.023 local terms energy: -74.196618 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -168.660735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.660735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.660735 (E_RNA) where: Base-Base interactions energy: -99.990 where: short stacking energy: -39.001 Base-Backbone interact. energy: -0.209 local terms energy: -68.461447 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -298.730788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.730788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.892961 (E_RNA) where: Base-Base interactions energy: -180.713 where: short stacking energy: -108.532 Base-Backbone interact. energy: -0.429 local terms energy: -117.750539 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -30.680 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: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -278.958548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.958548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.958548 (E_RNA) where: Base-Base interactions energy: -169.776 where: short stacking energy: -96.024 Base-Backbone interact. energy: -0.006 local terms energy: -109.176280 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -29.913 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: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -235.179728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.179728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.179728 (E_RNA) where: Base-Base interactions energy: -139.680 where: short stacking energy: -91.192 Base-Backbone interact. energy: 0.053 local terms energy: -95.552809 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -28.433 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -244.882628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.882628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.458530 (E_RNA) where: Base-Base interactions energy: -156.600 where: short stacking energy: -78.217 Base-Backbone interact. energy: -0.483 local terms energy: -89.375439 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -14.927 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: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -221.631162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.631162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.677556 (E_RNA) where: Base-Base interactions energy: -140.135 where: short stacking energy: -76.502 Base-Backbone interact. energy: -0.110 local terms energy: -81.432581 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -182.560280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.560280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.690257 (E_RNA) where: Base-Base interactions energy: -102.066 where: short stacking energy: -53.048 Base-Backbone interact. energy: -0.146 local terms energy: -80.477638 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -3.928 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -185.124606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.124606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.422985 (E_RNA) where: Base-Base interactions energy: -103.397 where: short stacking energy: -54.110 Base-Backbone interact. energy: -0.018 local terms energy: -83.008184 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -210.825336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.825336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.861675 (E_RNA) where: Base-Base interactions energy: -127.809 where: short stacking energy: -71.252 Base-Backbone interact. energy: -0.450 local terms energy: -82.602403 where: bonds (distance) C4'-P energy: -9.041 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -190.243743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.243743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.375987 (E_RNA) where: Base-Base interactions energy: -122.756 where: short stacking energy: -56.434 Base-Backbone interact. energy: -0.270 local terms energy: -67.350638 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -6.069 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: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -160.700413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.700413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.702683 (E_RNA) where: Base-Base interactions energy: -95.865 where: short stacking energy: -54.509 Base-Backbone interact. energy: -0.261 local terms energy: -64.576519 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -303.226091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.226091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.246344 (E_RNA) where: Base-Base interactions energy: -195.227 where: short stacking energy: -101.006 Base-Backbone interact. energy: 0.478 local terms energy: -108.497181 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -269.317401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.317401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.341379 (E_RNA) where: Base-Base interactions energy: -163.579 where: short stacking energy: -92.456 Base-Backbone interact. energy: -0.705 local terms energy: -105.057016 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -27.160 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: 341 Temperature: 1.000000 Total energy: -215.965462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.965462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.780247 (E_RNA) where: Base-Base interactions energy: -128.750 where: short stacking energy: -85.052 Base-Backbone interact. energy: 0.075 local terms energy: -89.105555 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -236.987959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.987959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.987959 (E_RNA) where: Base-Base interactions energy: -145.406 where: short stacking energy: -81.735 Base-Backbone interact. energy: -0.195 local terms energy: -91.387377 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -14.271 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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -232.536021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.536021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.546177 (E_RNA) where: Base-Base interactions energy: -143.220 where: short stacking energy: -73.079 Base-Backbone interact. energy: -0.990 local terms energy: -88.336408 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -18.349 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: 341 Temperature: 1.150000 Total energy: -195.641415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.641415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.014828 (E_RNA) where: Base-Base interactions energy: -124.497 where: short stacking energy: -49.804 Base-Backbone interact. energy: 1.830 local terms energy: -74.347598 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -8.190 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: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -175.996372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.996372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.996372 (E_RNA) where: Base-Base interactions energy: -101.474 where: short stacking energy: -49.858 Base-Backbone interact. energy: -0.258 local terms energy: -74.263751 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -9.949 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: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -195.242092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.242092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.242092 (E_RNA) where: Base-Base interactions energy: -123.960 where: short stacking energy: -61.288 Base-Backbone interact. energy: -0.490 local terms energy: -70.792247 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -7.178 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -184.581215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.581215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.581215 (E_RNA) where: Base-Base interactions energy: -122.599 where: short stacking energy: -53.934 Base-Backbone interact. energy: 0.937 local terms energy: -62.919961 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -163.373383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.373383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.544346 (E_RNA) where: Base-Base interactions energy: -95.176 where: short stacking energy: -47.690 Base-Backbone interact. energy: -0.731 local terms energy: -67.637277 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -303.215672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.215672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.259470 (E_RNA) where: Base-Base interactions energy: -202.595 where: short stacking energy: -106.269 Base-Backbone interact. energy: 0.353 local terms energy: -101.017644 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -251.787537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.787537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.787537 (E_RNA) where: Base-Base interactions energy: -153.161 where: short stacking energy: -93.774 Base-Backbone interact. energy: -0.038 local terms energy: -98.588527 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -238.360512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.360512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.396101 (E_RNA) where: Base-Base interactions energy: -150.813 where: short stacking energy: -75.200 Base-Backbone interact. energy: -0.210 local terms energy: -87.373545 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -216.311564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.311564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.886441 (E_RNA) where: Base-Base interactions energy: -129.286 where: short stacking energy: -77.150 Base-Backbone interact. energy: -0.111 local terms energy: -88.489512 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -14.121 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: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -214.297442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.297442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.908066 (E_RNA) where: Base-Base interactions energy: -135.593 where: short stacking energy: -69.052 Base-Backbone interact. energy: -1.099 local terms energy: -80.215989 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -224.376539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.376539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.376539 (E_RNA) where: Base-Base interactions energy: -137.551 where: short stacking energy: -71.950 Base-Backbone interact. energy: 0.176 local terms energy: -87.002086 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -175.872921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.872921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.873436 (E_RNA) where: Base-Base interactions energy: -96.707 where: short stacking energy: -45.435 Base-Backbone interact. energy: -0.533 local terms energy: -78.633463 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -188.900919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.900919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.116434 (E_RNA) where: Base-Base interactions energy: -103.811 where: short stacking energy: -65.818 Base-Backbone interact. energy: -0.341 local terms energy: -84.965122 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -164.605312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.605312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.629111 (E_RNA) where: Base-Base interactions energy: -90.348 where: short stacking energy: -48.072 Base-Backbone interact. energy: -0.082 local terms energy: -74.199313 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -166.346310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.346310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.653910 (E_RNA) where: Base-Base interactions energy: -111.205 where: short stacking energy: -48.588 Base-Backbone interact. energy: -0.673 local terms energy: -54.775602 where: bonds (distance) C4'-P energy: -9.227 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -5.131 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: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -300.090141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.090141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.094751 (E_RNA) where: Base-Base interactions energy: -200.185 where: short stacking energy: -95.615 Base-Backbone interact. energy: -0.054 local terms energy: -99.855624 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -262.897480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.897480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.926675 (E_RNA) where: Base-Base interactions energy: -165.311 where: short stacking energy: -83.437 Base-Backbone interact. energy: -0.352 local terms energy: -97.262929 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -251.613983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.613983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.840419 (E_RNA) where: Base-Base interactions energy: -159.783 where: short stacking energy: -78.933 Base-Backbone interact. energy: -0.539 local terms energy: -91.517789 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -23.015 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: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -237.347359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.347359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.169247 (E_RNA) where: Base-Base interactions energy: -151.065 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.152 local terms energy: -87.951762 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -21.574 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: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -191.087532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.087532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.064696 (E_RNA) where: Base-Base interactions energy: -111.093 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.125 local terms energy: -81.847002 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -12.086 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: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -207.806070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.806070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.806070 (E_RNA) where: Base-Base interactions energy: -123.196 where: short stacking energy: -60.331 Base-Backbone interact. energy: 1.441 local terms energy: -86.051618 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -10.332 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -181.569861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.569861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.611717 (E_RNA) where: Base-Base interactions energy: -102.543 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.436 local terms energy: -78.632692 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -167.532524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.532524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.570912 (E_RNA) where: Base-Base interactions energy: -95.705 where: short stacking energy: -59.372 Base-Backbone interact. energy: 0.407 local terms energy: -72.273382 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -183.575911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.575911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.511146 (E_RNA) where: Base-Base interactions energy: -109.011 where: short stacking energy: -65.768 Base-Backbone interact. energy: -0.035 local terms energy: -76.465570 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -165.007567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.007567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.014188 (E_RNA) where: Base-Base interactions energy: -99.476 where: short stacking energy: -45.696 Base-Backbone interact. energy: -0.302 local terms energy: -65.235589 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -9.800 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: 344 Temperature: 0.900000 Total energy: -275.138561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.138561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.176176 (E_RNA) where: Base-Base interactions energy: -184.101 where: short stacking energy: -95.080 Base-Backbone interact. energy: -0.093 local terms energy: -90.982211 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -288.470415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.470415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.479218 (E_RNA) where: Base-Base interactions energy: -191.330 where: short stacking energy: -90.623 Base-Backbone interact. energy: -0.218 local terms energy: -96.931547 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -243.766281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.766281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.766281 (E_RNA) where: Base-Base interactions energy: -157.828 where: short stacking energy: -83.648 Base-Backbone interact. energy: -0.187 local terms energy: -85.750949 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -234.136965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.136965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.657907 (E_RNA) where: Base-Base interactions energy: -138.583 where: short stacking energy: -79.762 Base-Backbone interact. energy: -0.376 local terms energy: -97.699712 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -230.355578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.355578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.412413 (E_RNA) where: Base-Base interactions energy: -140.317 where: short stacking energy: -66.978 Base-Backbone interact. energy: -0.010 local terms energy: -90.085025 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -15.775 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: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -182.545849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.545849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.201875 (E_RNA) where: Base-Base interactions energy: -103.869 where: short stacking energy: -64.690 Base-Backbone interact. energy: -0.113 local terms energy: -81.219347 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 2.656 (S_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: -201.937322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.937322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.848044 (E_RNA) where: Base-Base interactions energy: -122.749 where: short stacking energy: -68.794 Base-Backbone interact. energy: -0.050 local terms energy: -81.049053 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -14.207 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -184.630602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.630602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.098366 (E_RNA) where: Base-Base interactions energy: -118.188 where: short stacking energy: -54.712 Base-Backbone interact. energy: -0.140 local terms energy: -67.771080 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -10.628 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: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -165.002292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.002292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.021669 (E_RNA) where: Base-Base interactions energy: -96.163 where: short stacking energy: -50.725 Base-Backbone interact. energy: 1.923 local terms energy: -70.781614 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -162.735996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.735996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.764320 (E_RNA) where: Base-Base interactions energy: -92.850 where: short stacking energy: -42.168 Base-Backbone interact. energy: -0.432 local terms energy: -69.482829 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -285.565232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.565232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.633323 (E_RNA) where: Base-Base interactions energy: -181.272 where: short stacking energy: -95.229 Base-Backbone interact. energy: -0.781 local terms energy: -103.581127 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -297.030866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.030866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.046777 (E_RNA) where: Base-Base interactions energy: -196.758 where: short stacking energy: -97.273 Base-Backbone interact. energy: -0.152 local terms energy: -100.136798 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -247.065869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.065869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.067283 (E_RNA) where: Base-Base interactions energy: -154.036 where: short stacking energy: -86.412 Base-Backbone interact. energy: -0.443 local terms energy: -92.588271 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -231.594960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.594960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.631683 (E_RNA) where: Base-Base interactions energy: -136.736 where: short stacking energy: -78.550 Base-Backbone interact. energy: -0.212 local terms energy: -96.683841 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -233.645421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.645421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.645421 (E_RNA) where: Base-Base interactions energy: -152.564 where: short stacking energy: -72.169 Base-Backbone interact. energy: 0.071 local terms energy: -81.152411 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -198.971399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.971399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.073491 (E_RNA) where: Base-Base interactions energy: -109.639 where: short stacking energy: -59.776 Base-Backbone interact. energy: -0.025 local terms energy: -90.409374 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -16.128 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: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -182.504319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.504319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.403307 (E_RNA) where: Base-Base interactions energy: -107.073 where: short stacking energy: -60.748 Base-Backbone interact. energy: -0.413 local terms energy: -76.916804 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -9.226 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: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -185.644928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.644928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.756734 (E_RNA) where: Base-Base interactions energy: -105.231 where: short stacking energy: -57.997 Base-Backbone interact. energy: -0.271 local terms energy: -80.255013 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -9.738 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: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -167.440797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.440797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.450301 (E_RNA) where: Base-Base interactions energy: -98.962 where: short stacking energy: -55.994 Base-Backbone interact. energy: 0.135 local terms energy: -68.623326 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -173.743688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.743688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.783875 (E_RNA) where: Base-Base interactions energy: -99.012 where: short stacking energy: -48.731 Base-Backbone interact. energy: -1.460 local terms energy: -73.312489 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -1.830 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: 346 Temperature: 0.900000 Total energy: -288.837907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.837907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.840220 (E_RNA) where: Base-Base interactions energy: -183.900 where: short stacking energy: -93.756 Base-Backbone interact. energy: -1.323 local terms energy: -103.617722 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -277.626851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.626851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.641084 (E_RNA) where: Base-Base interactions energy: -175.132 where: short stacking energy: -99.488 Base-Backbone interact. energy: -0.007 local terms energy: -102.502021 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -24.624 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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -243.820006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.820006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.462945 (E_RNA) where: Base-Base interactions energy: -148.387 where: short stacking energy: -86.922 Base-Backbone interact. energy: 0.107 local terms energy: -97.183189 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -259.027725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.027725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.099002 (E_RNA) where: Base-Base interactions energy: -166.066 where: short stacking energy: -94.173 Base-Backbone interact. energy: -0.016 local terms energy: -93.016184 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -236.734470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.734470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.196878 (E_RNA) where: Base-Base interactions energy: -147.727 where: short stacking energy: -88.561 Base-Backbone interact. energy: -0.075 local terms energy: -91.394682 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -229.041049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.041049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.041049 (E_RNA) where: Base-Base interactions energy: -138.974 where: short stacking energy: -68.936 Base-Backbone interact. energy: -0.054 local terms energy: -90.012804 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -182.765150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.765150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.817943 (E_RNA) where: Base-Base interactions energy: -105.984 where: short stacking energy: -53.927 Base-Backbone interact. energy: -0.295 local terms energy: -76.538730 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -13.371 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -189.095867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.095867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.305849 (E_RNA) where: Base-Base interactions energy: -114.767 where: short stacking energy: -64.091 Base-Backbone interact. energy: -0.244 local terms energy: -75.295630 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -165.525123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.525123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.755387 (E_RNA) where: Base-Base interactions energy: -92.303 where: short stacking energy: -56.506 Base-Backbone interact. energy: -0.710 local terms energy: -72.742041 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -159.743406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.743406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.491759 (E_RNA) where: Base-Base interactions energy: -92.962 where: short stacking energy: -40.484 Base-Backbone interact. energy: 0.962 local terms energy: -69.491882 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -6.170 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: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -278.076828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.076828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.076828 (E_RNA) where: Base-Base interactions energy: -178.808 where: short stacking energy: -86.205 Base-Backbone interact. energy: 0.392 local terms energy: -99.660084 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -284.616957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.616957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.621523 (E_RNA) where: Base-Base interactions energy: -177.231 where: short stacking energy: -95.157 Base-Backbone interact. energy: -0.660 local terms energy: -106.730386 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -25.509 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: 347 Temperature: 1.000000 Total energy: -225.362619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.362619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.451914 (E_RNA) where: Base-Base interactions energy: -131.986 where: short stacking energy: -83.564 Base-Backbone interact. energy: -0.008 local terms energy: -95.458311 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -242.527257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.527257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.048491 (E_RNA) where: Base-Base interactions energy: -154.701 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.096 local terms energy: -89.251731 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -18.551 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: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -234.035742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.035742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.058905 (E_RNA) where: Base-Base interactions energy: -137.817 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.317 local terms energy: -95.925255 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -18.204 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: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -214.910055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.910055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.942807 (E_RNA) where: Base-Base interactions energy: -119.393 where: short stacking energy: -71.138 Base-Backbone interact. energy: -0.132 local terms energy: -95.417749 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -22.185 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: 347 Temperature: 1.200000 Total energy: -206.112080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.112080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.654754 (E_RNA) where: Base-Base interactions energy: -132.200 where: short stacking energy: -66.425 Base-Backbone interact. energy: -0.116 local terms energy: -76.339274 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -168.295995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.295995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.295995 (E_RNA) where: Base-Base interactions energy: -103.041 where: short stacking energy: -53.471 Base-Backbone interact. energy: -0.045 local terms energy: -65.210133 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -9.905 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -180.211844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.211844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.756813 (E_RNA) where: Base-Base interactions energy: -107.098 where: short stacking energy: -59.736 Base-Backbone interact. energy: -0.043 local terms energy: -75.616227 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -158.044413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.044413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.044413 (E_RNA) where: Base-Base interactions energy: -85.424 where: short stacking energy: -35.370 Base-Backbone interact. energy: 0.138 local terms energy: -72.758755 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -6.471 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: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -285.586361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.586361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.612657 (E_RNA) where: Base-Base interactions energy: -176.357 where: short stacking energy: -102.004 Base-Backbone interact. energy: -0.178 local terms energy: -109.078161 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -279.731125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.731125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.797206 (E_RNA) where: Base-Base interactions energy: -188.828 where: short stacking energy: -88.663 Base-Backbone interact. energy: -0.295 local terms energy: -90.673869 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -10.833 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -263.683383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.683383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.879328 (E_RNA) where: Base-Base interactions energy: -161.389 where: short stacking energy: -94.357 Base-Backbone interact. energy: 1.374 local terms energy: -105.864013 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -25.167 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: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -220.905446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.905446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.039439 (E_RNA) where: Base-Base interactions energy: -126.673 where: short stacking energy: -85.900 Base-Backbone interact. energy: -0.021 local terms energy: -95.346205 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -18.317 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: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -203.531092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.531092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.761417 (E_RNA) where: Base-Base interactions energy: -109.464 where: short stacking energy: -75.066 Base-Backbone interact. energy: -0.062 local terms energy: -94.235509 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -19.994 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: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -206.445965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.445965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.445965 (E_RNA) where: Base-Base interactions energy: -124.908 where: short stacking energy: -63.476 Base-Backbone interact. energy: -0.573 local terms energy: -80.965193 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -12.681 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -194.503633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.503633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.510340 (E_RNA) where: Base-Base interactions energy: -108.703 where: short stacking energy: -58.738 Base-Backbone interact. energy: 0.190 local terms energy: -85.997688 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -188.660844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.660844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.884711 (E_RNA) where: Base-Base interactions energy: -103.909 where: short stacking energy: -48.455 Base-Backbone interact. energy: -0.153 local terms energy: -85.822351 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -174.502661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.502661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.953444 (E_RNA) where: Base-Base interactions energy: -100.100 where: short stacking energy: -49.476 Base-Backbone interact. energy: -0.293 local terms energy: -75.559881 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -4.018 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -162.335110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.335110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.416013 (E_RNA) where: Base-Base interactions energy: -91.013 where: short stacking energy: -41.819 Base-Backbone interact. energy: -0.410 local terms energy: -70.993156 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -279.520675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.520675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.533569 (E_RNA) where: Base-Base interactions energy: -183.569 where: short stacking energy: -106.984 Base-Backbone interact. energy: -0.513 local terms energy: -95.450867 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -26.858 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: 349 Temperature: 0.950000 Total energy: -265.945339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.945339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.945339 (E_RNA) where: Base-Base interactions energy: -170.865 where: short stacking energy: -82.491 Base-Backbone interact. energy: -0.315 local terms energy: -94.765890 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -18.312 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: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -242.694713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.694713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.976862 (E_RNA) where: Base-Base interactions energy: -143.882 where: short stacking energy: -85.547 Base-Backbone interact. energy: -0.064 local terms energy: -101.030475 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -25.666 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: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -235.782175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.782175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.782175 (E_RNA) where: Base-Base interactions energy: -144.377 where: short stacking energy: -84.232 Base-Backbone interact. energy: -0.226 local terms energy: -91.179527 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -22.495 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: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -206.493417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.493417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.493417 (E_RNA) where: Base-Base interactions energy: -115.682 where: short stacking energy: -69.443 Base-Backbone interact. energy: 0.317 local terms energy: -91.129023 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -16.758 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -212.008865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.008865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.025916 (E_RNA) where: Base-Base interactions energy: -134.477 where: short stacking energy: -65.654 Base-Backbone interact. energy: -0.097 local terms energy: -77.451637 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -14.178 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: 349 Temperature: 1.200000 Total energy: -185.980634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.980634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.988765 (E_RNA) where: Base-Base interactions energy: -110.707 where: short stacking energy: -42.527 Base-Backbone interact. energy: -0.272 local terms energy: -75.009319 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -7.295 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: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -178.657539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.657539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.285185 (E_RNA) where: Base-Base interactions energy: -105.709 where: short stacking energy: -56.057 Base-Backbone interact. energy: -0.715 local terms energy: -74.860772 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -11.864 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -190.177087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.177087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.177087 (E_RNA) where: Base-Base interactions energy: -121.565 where: short stacking energy: -57.033 Base-Backbone interact. energy: -0.291 local terms energy: -68.320295 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -9.296 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -168.168514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.168514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.168514 (E_RNA) where: Base-Base interactions energy: -100.146 where: short stacking energy: -53.607 Base-Backbone interact. energy: -0.168 local terms energy: -67.854037 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -17.089 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: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -273.137365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.137365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.193526 (E_RNA) where: Base-Base interactions energy: -177.497 where: short stacking energy: -87.486 Base-Backbone interact. energy: -0.237 local terms energy: -95.459227 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -260.771662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.771662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.878816 (E_RNA) where: Base-Base interactions energy: -169.336 where: short stacking energy: -86.510 Base-Backbone interact. energy: -0.386 local terms energy: -91.156872 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -259.510479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.510479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.754667 (E_RNA) where: Base-Base interactions energy: -156.303 where: short stacking energy: -92.908 Base-Backbone interact. energy: -0.076 local terms energy: -105.375809 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -237.872616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.872616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.872616 (E_RNA) where: Base-Base interactions energy: -136.037 where: short stacking energy: -79.444 Base-Backbone interact. energy: -0.027 local terms energy: -101.808705 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -216.991391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.991391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.707945 (E_RNA) where: Base-Base interactions energy: -121.434 where: short stacking energy: -64.281 Base-Backbone interact. energy: -0.162 local terms energy: -97.111777 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -17.392 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: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -209.605295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.605295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.613430 (E_RNA) where: Base-Base interactions energy: -127.197 where: short stacking energy: -66.140 Base-Backbone interact. energy: -0.044 local terms energy: -82.372586 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -15.285 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: 350 Temperature: 1.200000 Total energy: -205.795532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.795532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.490049 (E_RNA) where: Base-Base interactions energy: -123.990 where: short stacking energy: -67.270 Base-Backbone interact. energy: -0.113 local terms energy: -83.386659 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -17.628 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: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -169.324990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.324990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.343976 (E_RNA) where: Base-Base interactions energy: -91.520 where: short stacking energy: -51.793 Base-Backbone interact. energy: -0.257 local terms energy: -77.566838 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -9.662 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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -192.071615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.071615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.078207 (E_RNA) where: Base-Base interactions energy: -116.368 where: short stacking energy: -58.490 Base-Backbone interact. energy: 2.956 local terms energy: -78.666576 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -160.032228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.032228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.097064 (E_RNA) where: Base-Base interactions energy: -101.734 where: short stacking energy: -51.703 Base-Backbone interact. energy: -0.254 local terms energy: -58.108712 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -8.804 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: 351 Temperature: 0.900000 Total energy: -272.173467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.173467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.220501 (E_RNA) where: Base-Base interactions energy: -182.211 where: short stacking energy: -86.848 Base-Backbone interact. energy: -0.266 local terms energy: -89.744232 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -268.089266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.089266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.697727 (E_RNA) where: Base-Base interactions energy: -161.204 where: short stacking energy: -97.228 Base-Backbone interact. energy: -0.708 local terms energy: -108.785832 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -270.136665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.136665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.136665 (E_RNA) where: Base-Base interactions energy: -171.420 where: short stacking energy: -85.828 Base-Backbone interact. energy: -0.654 local terms energy: -98.062987 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -253.486130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.486130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.615615 (E_RNA) where: Base-Base interactions energy: -158.572 where: short stacking energy: -82.616 Base-Backbone interact. energy: -0.452 local terms energy: -96.591781 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -225.119287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.119287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.122911 (E_RNA) where: Base-Base interactions energy: -140.263 where: short stacking energy: -68.808 Base-Backbone interact. energy: -0.126 local terms energy: -84.734505 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -13.811 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: 351 Temperature: 1.150000 Total energy: -206.075604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.075604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.575737 (E_RNA) where: Base-Base interactions energy: -122.156 where: short stacking energy: -56.483 Base-Backbone interact. energy: -0.130 local terms energy: -86.289719 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -199.480119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.480119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.480119 (E_RNA) where: Base-Base interactions energy: -113.943 where: short stacking energy: -68.674 Base-Backbone interact. energy: -0.509 local terms energy: -85.028737 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -174.891361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.891361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.891361 (E_RNA) where: Base-Base interactions energy: -92.947 where: short stacking energy: -48.971 Base-Backbone interact. energy: -0.063 local terms energy: -81.881435 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -213.163878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.163878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.163878 (E_RNA) where: Base-Base interactions energy: -130.448 where: short stacking energy: -68.259 Base-Backbone interact. energy: -0.913 local terms energy: -81.802676 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -22.234 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: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -162.869474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.869474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.444192 (E_RNA) where: Base-Base interactions energy: -84.228 where: short stacking energy: -43.071 Base-Backbone interact. energy: -0.264 local terms energy: -80.952558 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -283.927500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.927500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.927500 (E_RNA) where: Base-Base interactions energy: -181.882 where: short stacking energy: -84.830 Base-Backbone interact. energy: 0.006 local terms energy: -102.051412 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -247.983132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.983132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.274499 (E_RNA) where: Base-Base interactions energy: -153.171 where: short stacking energy: -89.153 Base-Backbone interact. energy: -0.069 local terms energy: -97.034731 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -236.407524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.407524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.407524 (E_RNA) where: Base-Base interactions energy: -151.948 where: short stacking energy: -85.783 Base-Backbone interact. energy: -0.977 local terms energy: -83.482516 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -203.439260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.439260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.726553 (E_RNA) where: Base-Base interactions energy: -123.525 where: short stacking energy: -60.140 Base-Backbone interact. energy: -0.596 local terms energy: -81.606163 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -228.757525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.757525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.598105 (E_RNA) where: Base-Base interactions energy: -142.243 where: short stacking energy: -73.985 Base-Backbone interact. energy: 0.498 local terms energy: -88.853182 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -16.652 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: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -207.165785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.165785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.376462 (E_RNA) where: Base-Base interactions energy: -124.102 where: short stacking energy: -71.012 Base-Backbone interact. energy: -0.223 local terms energy: -83.051820 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -9.895 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: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -206.833184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.833184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.993095 (E_RNA) where: Base-Base interactions energy: -120.561 where: short stacking energy: -59.153 Base-Backbone interact. energy: -1.525 local terms energy: -84.907211 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -18.090 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: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -167.289889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.289889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.664605 (E_RNA) where: Base-Base interactions energy: -99.134 where: short stacking energy: -49.126 Base-Backbone interact. energy: -0.414 local terms energy: -68.116200 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -3.068 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: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -150.654861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.654861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.087282 (E_RNA) where: Base-Base interactions energy: -81.596 where: short stacking energy: -36.597 Base-Backbone interact. energy: -0.195 local terms energy: -70.295800 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -10.528 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -167.741982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.741982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.767139 (E_RNA) where: Base-Base interactions energy: -104.617 where: short stacking energy: -47.654 Base-Backbone interact. energy: -0.210 local terms energy: -62.939870 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -2.720 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -280.339531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.339531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.389326 (E_RNA) where: Base-Base interactions energy: -182.956 where: short stacking energy: -91.861 Base-Backbone interact. energy: -0.222 local terms energy: -97.211975 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -245.474127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.474127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.098693 (E_RNA) where: Base-Base interactions energy: -149.392 where: short stacking energy: -83.943 Base-Backbone interact. energy: 0.345 local terms energy: -98.051746 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -265.120980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.120980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.120980 (E_RNA) where: Base-Base interactions energy: -165.015 where: short stacking energy: -87.129 Base-Backbone interact. energy: -0.019 local terms energy: -100.086374 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -234.099730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.099730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.869508 (E_RNA) where: Base-Base interactions energy: -149.300 where: short stacking energy: -75.345 Base-Backbone interact. energy: -0.661 local terms energy: -84.908477 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -229.757949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.757949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.754062 (E_RNA) where: Base-Base interactions energy: -138.696 where: short stacking energy: -73.460 Base-Backbone interact. energy: -1.252 local terms energy: -91.806830 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -19.334 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -210.650883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.650883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.437617 (E_RNA) where: Base-Base interactions energy: -133.780 where: short stacking energy: -69.520 Base-Backbone interact. energy: -0.078 local terms energy: -77.579620 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -10.692 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -208.613048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.613048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.628260 (E_RNA) where: Base-Base interactions energy: -135.380 where: short stacking energy: -64.725 Base-Backbone interact. energy: 0.784 local terms energy: -74.031532 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -175.289792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.289792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.077985 (E_RNA) where: Base-Base interactions energy: -105.280 where: short stacking energy: -60.274 Base-Backbone interact. energy: 1.077 local terms energy: -72.874376 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -14.734 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -173.013209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.013209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.119915 (E_RNA) where: Base-Base interactions energy: -92.611 where: short stacking energy: -46.354 Base-Backbone interact. energy: -0.367 local terms energy: -80.141977 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -164.916757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.916757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.749288 (E_RNA) where: Base-Base interactions energy: -115.183 where: short stacking energy: -68.430 Base-Backbone interact. energy: -0.889 local terms energy: -50.677380 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -10.650 flat angles C4'-P-C4' energy: -10.741 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -272.177549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.177549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.217625 (E_RNA) where: Base-Base interactions energy: -180.143 where: short stacking energy: -90.058 Base-Backbone interact. energy: 0.317 local terms energy: -92.391848 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -265.043561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.043561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.189922 (E_RNA) where: Base-Base interactions energy: -165.770 where: short stacking energy: -87.086 Base-Backbone interact. energy: -0.162 local terms energy: -101.258262 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -263.194293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.194293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.194293 (E_RNA) where: Base-Base interactions energy: -161.684 where: short stacking energy: -91.689 Base-Backbone interact. energy: -0.224 local terms energy: -101.285802 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -245.289323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.289323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.914349 (E_RNA) where: Base-Base interactions energy: -151.066 where: short stacking energy: -80.083 Base-Backbone interact. energy: -0.742 local terms energy: -95.105892 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -218.045985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.045985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.045985 (E_RNA) where: Base-Base interactions energy: -148.169 where: short stacking energy: -75.650 Base-Backbone interact. energy: 0.086 local terms energy: -69.962748 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -17.328 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: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -211.831563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.831563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.819978 (E_RNA) where: Base-Base interactions energy: -126.170 where: short stacking energy: -71.413 Base-Backbone interact. energy: -0.656 local terms energy: -86.994600 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -16.102 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: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -204.778819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.778819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.784235 (E_RNA) where: Base-Base interactions energy: -120.325 where: short stacking energy: -58.168 Base-Backbone interact. energy: -0.138 local terms energy: -84.321503 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -184.164706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.164706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.935835 (E_RNA) where: Base-Base interactions energy: -108.711 where: short stacking energy: -63.666 Base-Backbone interact. energy: -0.426 local terms energy: -76.798712 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -12.027 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -188.739451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.739451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.171833 (E_RNA) where: Base-Base interactions energy: -118.099 where: short stacking energy: -64.664 Base-Backbone interact. energy: -0.012 local terms energy: -72.060790 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -187.189621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.189621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.378208 (E_RNA) where: Base-Base interactions energy: -121.507 where: short stacking energy: -61.367 Base-Backbone interact. energy: -0.503 local terms energy: -65.368555 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -1.892 tors. eta vs tors. theta energy: -11.110 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -278.162514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.162514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.162514 (E_RNA) where: Base-Base interactions energy: -175.109 where: short stacking energy: -80.538 Base-Backbone interact. energy: -0.405 local terms energy: -102.648609 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -259.314403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.314403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.338253 (E_RNA) where: Base-Base interactions energy: -163.981 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.080 local terms energy: -95.277114 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -22.991 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: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -258.139060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.139060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.884182 (E_RNA) where: Base-Base interactions energy: -157.351 where: short stacking energy: -90.765 Base-Backbone interact. energy: -0.161 local terms energy: -102.372356 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 1.745 (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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -236.079292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.079292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.267167 (E_RNA) where: Base-Base interactions energy: -160.300 where: short stacking energy: -64.864 Base-Backbone interact. energy: -0.203 local terms energy: -77.764070 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -221.627767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.627767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.658458 (E_RNA) where: Base-Base interactions energy: -126.801 where: short stacking energy: -78.963 Base-Backbone interact. energy: 2.189 local terms energy: -97.047231 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -18.696 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: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -220.986182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.986182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.986182 (E_RNA) where: Base-Base interactions energy: -141.683 where: short stacking energy: -66.910 Base-Backbone interact. energy: -0.569 local terms energy: -78.734326 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -10.824 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: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -187.783527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.783527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.129165 (E_RNA) where: Base-Base interactions energy: -112.798 where: short stacking energy: -55.049 Base-Backbone interact. energy: 0.828 local terms energy: -78.159535 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -170.318037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.318037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.941241 (E_RNA) where: Base-Base interactions energy: -89.646 where: short stacking energy: -46.942 Base-Backbone interact. energy: -0.225 local terms energy: -82.069907 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -7.438 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: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -169.316758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.316758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.441220 (E_RNA) where: Base-Base interactions energy: -99.602 where: short stacking energy: -52.827 Base-Backbone interact. energy: 0.242 local terms energy: -70.081551 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -174.788631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.788631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.254527 (E_RNA) where: Base-Base interactions energy: -107.595 where: short stacking energy: -57.591 Base-Backbone interact. energy: -0.576 local terms energy: -67.083573 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -6.132 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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -285.218731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.218731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.409938 (E_RNA) where: Base-Base interactions energy: -188.319 where: short stacking energy: -95.456 Base-Backbone interact. energy: -0.336 local terms energy: -96.755280 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -17.431 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: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -262.760594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.760594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.785923 (E_RNA) where: Base-Base interactions energy: -171.729 where: short stacking energy: -91.637 Base-Backbone interact. energy: -0.433 local terms energy: -90.623615 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -240.741648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.741648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.592083 (E_RNA) where: Base-Base interactions energy: -161.982 where: short stacking energy: -74.692 Base-Backbone interact. energy: -0.402 local terms energy: -80.207925 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -12.463 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: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -227.272237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.272237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.411636 (E_RNA) where: Base-Base interactions energy: -133.914 where: short stacking energy: -78.400 Base-Backbone interact. energy: -0.027 local terms energy: -95.470203 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -229.323334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.323334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.323334 (E_RNA) where: Base-Base interactions energy: -137.446 where: short stacking energy: -73.869 Base-Backbone interact. energy: -0.270 local terms energy: -91.607155 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -209.687005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.687005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.716886 (E_RNA) where: Base-Base interactions energy: -136.428 where: short stacking energy: -66.437 Base-Backbone interact. energy: -0.379 local terms energy: -72.910640 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -189.970515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.970515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.898934 (E_RNA) where: Base-Base interactions energy: -116.581 where: short stacking energy: -69.309 Base-Backbone interact. energy: -0.187 local terms energy: -75.130435 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -14.188 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -178.166521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.166521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.166521 (E_RNA) where: Base-Base interactions energy: -105.271 where: short stacking energy: -66.608 Base-Backbone interact. energy: -0.778 local terms energy: -72.117673 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -192.632344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.632344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.632344 (E_RNA) where: Base-Base interactions energy: -115.292 where: short stacking energy: -59.723 Base-Backbone interact. energy: -0.532 local terms energy: -76.808619 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -12.689 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: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -169.961127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.961127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.042513 (E_RNA) where: Base-Base interactions energy: -88.595 where: short stacking energy: -48.926 Base-Backbone interact. energy: -1.396 local terms energy: -80.052055 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -262.672521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.672521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.742668 (E_RNA) where: Base-Base interactions energy: -169.521 where: short stacking energy: -76.956 Base-Backbone interact. energy: -0.331 local terms energy: -92.889847 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -242.244130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.244130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.353854 (E_RNA) where: Base-Base interactions energy: -154.875 where: short stacking energy: -75.575 Base-Backbone interact. energy: -0.348 local terms energy: -89.130252 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -16.284 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: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -260.994755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.994755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.994755 (E_RNA) where: Base-Base interactions energy: -170.846 where: short stacking energy: -98.102 Base-Backbone interact. energy: -0.114 local terms energy: -90.034933 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -23.774 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: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -242.051552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.051552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.311072 (E_RNA) where: Base-Base interactions energy: -162.492 where: short stacking energy: -77.129 Base-Backbone interact. energy: -0.497 local terms energy: -79.321820 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -14.761 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: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -217.381805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.381805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.521387 (E_RNA) where: Base-Base interactions energy: -140.329 where: short stacking energy: -78.536 Base-Backbone interact. energy: -0.201 local terms energy: -76.991362 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -11.785 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -211.938365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.938365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.684533 (E_RNA) where: Base-Base interactions energy: -134.981 where: short stacking energy: -74.288 Base-Backbone interact. energy: 0.240 local terms energy: -78.944183 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -13.022 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -177.038893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.038893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.212097 (E_RNA) where: Base-Base interactions energy: -105.594 where: short stacking energy: -62.789 Base-Backbone interact. energy: -0.365 local terms energy: -71.253224 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -8.042 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: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -210.832550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.832550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.926849 (E_RNA) where: Base-Base interactions energy: -124.566 where: short stacking energy: -68.118 Base-Backbone interact. energy: 0.150 local terms energy: -86.511505 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -182.615165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.615165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.663744 (E_RNA) where: Base-Base interactions energy: -104.141 where: short stacking energy: -50.021 Base-Backbone interact. energy: -0.200 local terms energy: -78.323084 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -12.516 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: 357 Temperature: 1.350000 Total energy: -188.766943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.766943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.807597 (E_RNA) where: Base-Base interactions energy: -111.829 where: short stacking energy: -57.508 Base-Backbone interact. energy: 0.332 local terms energy: -77.310390 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -7.961 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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -272.919055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.919055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.238741 (E_RNA) where: Base-Base interactions energy: -168.273 where: short stacking energy: -95.603 Base-Backbone interact. energy: -0.227 local terms energy: -106.739193 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 2.320 (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: 358 Temperature: 0.950000 Total energy: -258.385638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.385638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.397786 (E_RNA) where: Base-Base interactions energy: -167.566 where: short stacking energy: -77.443 Base-Backbone interact. energy: -0.540 local terms energy: -90.291686 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -258.504280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.504280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.609722 (E_RNA) where: Base-Base interactions energy: -156.900 where: short stacking energy: -87.643 Base-Backbone interact. energy: -0.046 local terms energy: -101.663583 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -237.562156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.562156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.222318 (E_RNA) where: Base-Base interactions energy: -150.076 where: short stacking energy: -68.023 Base-Backbone interact. energy: -0.619 local terms energy: -87.527193 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -15.029 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: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -224.661382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.661382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.884533 (E_RNA) where: Base-Base interactions energy: -134.876 where: short stacking energy: -80.483 Base-Backbone interact. energy: 0.565 local terms energy: -91.573305 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -212.495536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.495536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.886862 (E_RNA) where: Base-Base interactions energy: -123.706 where: short stacking energy: -67.819 Base-Backbone interact. energy: -0.361 local terms energy: -88.819118 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -16.236 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -196.341824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.341824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.372459 (E_RNA) where: Base-Base interactions energy: -118.785 where: short stacking energy: -56.395 Base-Backbone interact. energy: 0.751 local terms energy: -78.338919 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -6.048 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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -192.605127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.605127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.605127 (E_RNA) where: Base-Base interactions energy: -120.324 where: short stacking energy: -53.908 Base-Backbone interact. energy: -0.582 local terms energy: -71.699009 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -7.485 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: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -159.439672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.439672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.589188 (E_RNA) where: Base-Base interactions energy: -88.091 where: short stacking energy: -43.046 Base-Backbone interact. energy: -0.879 local terms energy: -70.619004 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -176.042070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.042070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.060323 (E_RNA) where: Base-Base interactions energy: -108.196 where: short stacking energy: -64.027 Base-Backbone interact. energy: -0.128 local terms energy: -67.735609 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -261.618530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.618530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.884137 (E_RNA) where: Base-Base interactions energy: -160.670 where: short stacking energy: -87.078 Base-Backbone interact. energy: -0.115 local terms energy: -102.099167 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -21.095 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: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -278.090391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.090391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.369885 (E_RNA) where: Base-Base interactions energy: -181.040 where: short stacking energy: -99.761 Base-Backbone interact. energy: 0.377 local terms energy: -97.706395 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -24.118 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: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -259.528476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.528476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.528476 (E_RNA) where: Base-Base interactions energy: -171.854 where: short stacking energy: -80.878 Base-Backbone interact. energy: -1.286 local terms energy: -86.388196 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -16.589 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: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -237.820076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.820076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.006776 (E_RNA) where: Base-Base interactions energy: -151.040 where: short stacking energy: -64.022 Base-Backbone interact. energy: -0.415 local terms energy: -86.550826 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -12.954 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: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -212.666057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.666057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.405463 (E_RNA) where: Base-Base interactions energy: -121.447 where: short stacking energy: -74.531 Base-Backbone interact. energy: -0.001 local terms energy: -92.956679 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -219.615764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.615764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.659999 (E_RNA) where: Base-Base interactions energy: -129.479 where: short stacking energy: -68.594 Base-Backbone interact. energy: -0.307 local terms energy: -89.874332 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -19.273 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: 359 Temperature: 1.200000 Total energy: -184.803675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.803675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.126096 (E_RNA) where: Base-Base interactions energy: -105.284 where: short stacking energy: -48.226 Base-Backbone interact. energy: -0.271 local terms energy: -81.571122 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -205.982580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.982580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.028366 (E_RNA) where: Base-Base interactions energy: -132.378 where: short stacking energy: -68.499 Base-Backbone interact. energy: -0.147 local terms energy: -73.504008 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -12.285 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -212.029353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.029353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.042075 (E_RNA) where: Base-Base interactions energy: -132.881 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.134 local terms energy: -79.026950 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -13.901 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: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -162.304847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.304847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.732589 (E_RNA) where: Base-Base interactions energy: -99.671 where: short stacking energy: -54.180 Base-Backbone interact. energy: -0.247 local terms energy: -63.814717 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -6.670 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -286.069651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.069651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.112839 (E_RNA) where: Base-Base interactions energy: -175.986 where: short stacking energy: -94.030 Base-Backbone interact. energy: 0.230 local terms energy: -110.356408 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -271.273166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.273166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.368841 (E_RNA) where: Base-Base interactions energy: -178.043 where: short stacking energy: -95.520 Base-Backbone interact. energy: -0.694 local terms energy: -94.632411 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -257.354888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.354888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.358385 (E_RNA) where: Base-Base interactions energy: -175.475 where: short stacking energy: -79.026 Base-Backbone interact. energy: -1.143 local terms energy: -80.740398 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -244.331845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.331845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.794973 (E_RNA) where: Base-Base interactions energy: -163.366 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.383 local terms energy: -81.046352 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -212.554463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.554463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.559014 (E_RNA) where: Base-Base interactions energy: -126.455 where: short stacking energy: -74.284 Base-Backbone interact. energy: -0.640 local terms energy: -87.463792 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -221.479298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.479298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.817509 (E_RNA) where: Base-Base interactions energy: -140.993 where: short stacking energy: -79.653 Base-Backbone interact. energy: -0.121 local terms energy: -80.702585 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -213.254989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.254989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.309650 (E_RNA) where: Base-Base interactions energy: -125.021 where: short stacking energy: -69.354 Base-Backbone interact. energy: -0.120 local terms energy: -88.167697 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -13.912 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -178.453025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.453025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.383601 (E_RNA) where: Base-Base interactions energy: -107.627 where: short stacking energy: -63.132 Base-Backbone interact. energy: -0.067 local terms energy: -72.690207 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -168.574628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.574628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.249939 (E_RNA) where: Base-Base interactions energy: -106.245 where: short stacking energy: -56.822 Base-Backbone interact. energy: 0.133 local terms energy: -64.137504 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -5.051 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -178.845098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.845098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.074277 (E_RNA) where: Base-Base interactions energy: -110.620 where: short stacking energy: -59.710 Base-Backbone interact. energy: -0.464 local terms energy: -67.990211 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -11.735 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -303.419151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.419151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.445908 (E_RNA) where: Base-Base interactions energy: -196.054 where: short stacking energy: -108.956 Base-Backbone interact. energy: -0.093 local terms energy: -107.299820 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -282.197609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.197609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.197639 (E_RNA) where: Base-Base interactions energy: -180.124 where: short stacking energy: -89.788 Base-Backbone interact. energy: -1.107 local terms energy: -100.966872 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -22.878 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: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -233.341377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.341377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.415392 (E_RNA) where: Base-Base interactions energy: -129.063 where: short stacking energy: -80.091 Base-Backbone interact. energy: -1.952 local terms energy: -104.399769 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -234.308029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.308029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.356289 (E_RNA) where: Base-Base interactions energy: -143.291 where: short stacking energy: -75.535 Base-Backbone interact. energy: -0.225 local terms energy: -90.840419 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -19.517 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: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -204.508438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.508438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.540650 (E_RNA) where: Base-Base interactions energy: -119.661 where: short stacking energy: -68.161 Base-Backbone interact. energy: -0.388 local terms energy: -86.491371 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -228.484400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.484400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.484400 (E_RNA) where: Base-Base interactions energy: -149.341 where: short stacking energy: -45.041 Base-Backbone interact. energy: -1.009 local terms energy: -78.133771 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -184.990760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.990760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.018502 (E_RNA) where: Base-Base interactions energy: -104.128 where: short stacking energy: -57.259 Base-Backbone interact. energy: -0.723 local terms energy: -80.167118 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -183.101494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.101494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.702340 (E_RNA) where: Base-Base interactions energy: -107.384 where: short stacking energy: -57.105 Base-Backbone interact. energy: -0.214 local terms energy: -77.104454 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -175.884315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.884315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.350368 (E_RNA) where: Base-Base interactions energy: -111.740 where: short stacking energy: -53.421 Base-Backbone interact. energy: -0.274 local terms energy: -66.336379 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -164.033848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.033848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.292218 (E_RNA) where: Base-Base interactions energy: -92.414 where: short stacking energy: -56.321 Base-Backbone interact. energy: -0.233 local terms energy: -71.645179 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -8.744 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: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -296.415823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.415823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.415823 (E_RNA) where: Base-Base interactions energy: -192.854 where: short stacking energy: -100.113 Base-Backbone interact. energy: -0.385 local terms energy: -103.176951 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -25.187 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: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -291.708204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.708204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.715062 (E_RNA) where: Base-Base interactions energy: -180.682 where: short stacking energy: -107.020 Base-Backbone interact. energy: -0.113 local terms energy: -110.920554 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -250.478365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.478365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.491784 (E_RNA) where: Base-Base interactions energy: -163.015 where: short stacking energy: -87.725 Base-Backbone interact. energy: 0.256 local terms energy: -87.732567 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -240.273070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.273070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.676425 (E_RNA) where: Base-Base interactions energy: -150.470 where: short stacking energy: -85.006 Base-Backbone interact. energy: -0.141 local terms energy: -92.065832 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -232.246661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.246661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.246661 (E_RNA) where: Base-Base interactions energy: -144.130 where: short stacking energy: -58.371 Base-Backbone interact. energy: 1.156 local terms energy: -89.273402 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -220.491938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.491938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.217358 (E_RNA) where: Base-Base interactions energy: -143.904 where: short stacking energy: -83.941 Base-Backbone interact. energy: 1.038 local terms energy: -79.351334 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -199.003039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.003039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.003039 (E_RNA) where: Base-Base interactions energy: -130.675 where: short stacking energy: -58.773 Base-Backbone interact. energy: -0.346 local terms energy: -67.982602 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -187.658400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.658400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.506739 (E_RNA) where: Base-Base interactions energy: -106.155 where: short stacking energy: -50.851 Base-Backbone interact. energy: 0.143 local terms energy: -83.494196 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -7.074 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -171.744032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.744032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.854488 (E_RNA) where: Base-Base interactions energy: -107.105 where: short stacking energy: -60.535 Base-Backbone interact. energy: -0.092 local terms energy: -64.657812 where: bonds (distance) C4'-P energy: -4.076 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -166.942382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.942382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.934364 (E_RNA) where: Base-Base interactions energy: -97.353 where: short stacking energy: -54.226 Base-Backbone interact. energy: -0.110 local terms energy: -71.471234 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -283.804181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.804181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.804181 (E_RNA) where: Base-Base interactions energy: -186.595 where: short stacking energy: -92.021 Base-Backbone interact. energy: -0.706 local terms energy: -96.503320 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -21.456 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: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -274.472030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.472030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.529281 (E_RNA) where: Base-Base interactions energy: -172.967 where: short stacking energy: -96.060 Base-Backbone interact. energy: -0.021 local terms energy: -101.540902 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -259.714149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.714149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.060191 (E_RNA) where: Base-Base interactions energy: -159.313 where: short stacking energy: -92.377 Base-Backbone interact. energy: -0.232 local terms energy: -100.515548 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -242.509573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.509573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.563562 (E_RNA) where: Base-Base interactions energy: -160.133 where: short stacking energy: -68.982 Base-Backbone interact. energy: 0.411 local terms energy: -82.841387 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -211.037952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.037952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.870134 (E_RNA) where: Base-Base interactions energy: -123.889 where: short stacking energy: -73.027 Base-Backbone interact. energy: 0.208 local terms energy: -90.189604 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -218.285615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.285615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.399060 (E_RNA) where: Base-Base interactions energy: -128.933 where: short stacking energy: -77.460 Base-Backbone interact. energy: -0.090 local terms energy: -89.376411 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -16.939 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: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -190.368615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.368615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.811691 (E_RNA) where: Base-Base interactions energy: -108.176 where: short stacking energy: -65.604 Base-Backbone interact. energy: 1.805 local terms energy: -85.441001 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -185.222204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.222204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.608002 (E_RNA) where: Base-Base interactions energy: -112.503 where: short stacking energy: -64.651 Base-Backbone interact. energy: -0.518 local terms energy: -73.586871 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -170.680575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.680575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.997081 (E_RNA) where: Base-Base interactions energy: -89.338 where: short stacking energy: -48.822 Base-Backbone interact. energy: -0.201 local terms energy: -81.458085 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -175.219117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.219117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.351087 (E_RNA) where: Base-Base interactions energy: -104.612 where: short stacking energy: -57.166 Base-Backbone interact. energy: -0.182 local terms energy: -71.556877 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -9.857 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: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -287.587368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.587368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.587368 (E_RNA) where: Base-Base interactions energy: -187.501 where: short stacking energy: -90.147 Base-Backbone interact. energy: -0.334 local terms energy: -99.751834 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -267.753329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.753329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.815379 (E_RNA) where: Base-Base interactions energy: -157.809 where: short stacking energy: -92.892 Base-Backbone interact. energy: -0.054 local terms energy: -109.952247 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -251.018883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.018883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.030975 (E_RNA) where: Base-Base interactions energy: -166.147 where: short stacking energy: -75.491 Base-Backbone interact. energy: -0.042 local terms energy: -84.842538 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -2.095 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -235.896671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.896671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.896671 (E_RNA) where: Base-Base interactions energy: -142.598 where: short stacking energy: -78.720 Base-Backbone interact. energy: -0.133 local terms energy: -93.165564 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -15.223 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: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -208.424385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.424385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.616907 (E_RNA) where: Base-Base interactions energy: -121.318 where: short stacking energy: -60.259 Base-Backbone interact. energy: -0.133 local terms energy: -87.166138 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -181.346653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.346653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.431471 (E_RNA) where: Base-Base interactions energy: -107.631 where: short stacking energy: -60.346 Base-Backbone interact. energy: -0.319 local terms energy: -73.481655 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -4.495 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: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -202.745921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.745921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.487381 (E_RNA) where: Base-Base interactions energy: -123.769 where: short stacking energy: -66.088 Base-Backbone interact. energy: -0.214 local terms energy: -81.504742 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -197.920028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.920028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.578463 (E_RNA) where: Base-Base interactions energy: -121.010 where: short stacking energy: -66.195 Base-Backbone interact. energy: -0.117 local terms energy: -78.451494 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -178.761372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.761372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.877863 (E_RNA) where: Base-Base interactions energy: -106.977 where: short stacking energy: -40.490 Base-Backbone interact. energy: -0.471 local terms energy: -73.429565 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -163.786656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.786656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.786656 (E_RNA) where: Base-Base interactions energy: -96.977 where: short stacking energy: -51.901 Base-Backbone interact. energy: -0.996 local terms energy: -65.813325 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -285.969138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.969138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.969138 (E_RNA) where: Base-Base interactions energy: -183.617 where: short stacking energy: -88.379 Base-Backbone interact. energy: 0.038 local terms energy: -102.390161 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -269.884799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.884799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.884799 (E_RNA) where: Base-Base interactions energy: -176.784 where: short stacking energy: -85.477 Base-Backbone interact. energy: 0.158 local terms energy: -93.258314 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -19.297 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -253.090683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.090683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.143102 (E_RNA) where: Base-Base interactions energy: -155.071 where: short stacking energy: -83.187 Base-Backbone interact. energy: -0.294 local terms energy: -97.778606 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -23.620 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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -233.362710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.362710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.608895 (E_RNA) where: Base-Base interactions energy: -143.153 where: short stacking energy: -78.407 Base-Backbone interact. energy: -0.333 local terms energy: -90.123213 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -203.736726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.736726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.848050 (E_RNA) where: Base-Base interactions energy: -124.601 where: short stacking energy: -62.386 Base-Backbone interact. energy: -0.270 local terms energy: -78.976873 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -205.929367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.929367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.398058 (E_RNA) where: Base-Base interactions energy: -127.869 where: short stacking energy: -68.406 Base-Backbone interact. energy: -0.161 local terms energy: -79.368325 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -199.533222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.533222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.083667 (E_RNA) where: Base-Base interactions energy: -119.466 where: short stacking energy: -69.700 Base-Backbone interact. energy: -0.078 local terms energy: -80.540186 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -184.871629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.871629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.954863 (E_RNA) where: Base-Base interactions energy: -108.114 where: short stacking energy: -60.087 Base-Backbone interact. energy: -0.283 local terms energy: -78.558099 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -172.723452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.723452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.750134 (E_RNA) where: Base-Base interactions energy: -105.657 where: short stacking energy: -54.720 Base-Backbone interact. energy: -0.285 local terms energy: -66.807825 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -176.056064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.056064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.125818 (E_RNA) where: Base-Base interactions energy: -107.605 where: short stacking energy: -49.301 Base-Backbone interact. energy: -0.449 local terms energy: -68.071649 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -2.417 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: 366 Temperature: 0.900000 Total energy: -280.591126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.591126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.658642 (E_RNA) where: Base-Base interactions energy: -179.901 where: short stacking energy: -89.078 Base-Backbone interact. energy: 0.479 local terms energy: -101.236455 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -278.568953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.568953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.568953 (E_RNA) where: Base-Base interactions energy: -179.600 where: short stacking energy: -90.601 Base-Backbone interact. energy: 1.279 local terms energy: -100.248606 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -20.370 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: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -238.862523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.862523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.862523 (E_RNA) where: Base-Base interactions energy: -155.217 where: short stacking energy: -82.414 Base-Backbone interact. energy: -0.176 local terms energy: -83.469451 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -17.000 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -229.552106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.552106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.582399 (E_RNA) where: Base-Base interactions energy: -134.117 where: short stacking energy: -74.339 Base-Backbone interact. energy: -0.441 local terms energy: -95.024248 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -17.355 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: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -210.261054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.261054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.884923 (E_RNA) where: Base-Base interactions energy: -130.144 where: short stacking energy: -61.682 Base-Backbone interact. energy: 0.513 local terms energy: -82.254422 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -202.979527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.979527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.996588 (E_RNA) where: Base-Base interactions energy: -120.861 where: short stacking energy: -62.144 Base-Backbone interact. energy: -0.159 local terms energy: -81.976215 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -12.354 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: 366 Temperature: 1.200000 Total energy: -185.250607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.250607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.335027 (E_RNA) where: Base-Base interactions energy: -114.867 where: short stacking energy: -55.605 Base-Backbone interact. energy: -0.235 local terms energy: -71.232446 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -8.749 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: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -169.913652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.913652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.913652 (E_RNA) where: Base-Base interactions energy: -95.010 where: short stacking energy: -53.970 Base-Backbone interact. energy: -0.242 local terms energy: -74.662056 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -173.306979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.306979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.434687 (E_RNA) where: Base-Base interactions energy: -108.585 where: short stacking energy: -60.466 Base-Backbone interact. energy: -0.232 local terms energy: -64.617873 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -4.517 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -174.822529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.822529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.136297 (E_RNA) where: Base-Base interactions energy: -92.534 where: short stacking energy: -56.888 Base-Backbone interact. energy: -0.631 local terms energy: -81.971373 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -6.713 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: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -277.744987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.744987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.744987 (E_RNA) where: Base-Base interactions energy: -179.921 where: short stacking energy: -80.015 Base-Backbone interact. energy: -0.747 local terms energy: -97.077619 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -16.720 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: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -279.321500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.321500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.371451 (E_RNA) where: Base-Base interactions energy: -187.970 where: short stacking energy: -84.516 Base-Backbone interact. energy: 2.081 local terms energy: -93.482284 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -22.288 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -250.139314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.139314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.340006 (E_RNA) where: Base-Base interactions energy: -154.135 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.067 local terms energy: -96.138154 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -11.359 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -206.633712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.633712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.593225 (E_RNA) where: Base-Base interactions energy: -128.139 where: short stacking energy: -75.075 Base-Backbone interact. energy: -0.872 local terms energy: -79.582518 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -224.230790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.230790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.230790 (E_RNA) where: Base-Base interactions energy: -134.263 where: short stacking energy: -72.690 Base-Backbone interact. energy: -0.027 local terms energy: -89.940015 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -212.843085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.843085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.100118 (E_RNA) where: Base-Base interactions energy: -133.624 where: short stacking energy: -72.871 Base-Backbone interact. energy: -0.672 local terms energy: -80.804753 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 2.257 (S_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: 367 Temperature: 1.200000 Total energy: -187.031192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.031192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.664532 (E_RNA) where: Base-Base interactions energy: -108.164 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.612 local terms energy: -79.889026 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -8.940 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: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -177.946854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.946854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.083500 (E_RNA) where: Base-Base interactions energy: -105.476 where: short stacking energy: -46.247 Base-Backbone interact. energy: -0.413 local terms energy: -72.194866 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -7.117 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: 367 Temperature: 1.300000 Total energy: -171.081788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.081788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.137232 (E_RNA) where: Base-Base interactions energy: -92.364 where: short stacking energy: -51.801 Base-Backbone interact. energy: -0.429 local terms energy: -78.344889 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -1.167 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: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -160.361485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.361485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.361485 (E_RNA) where: Base-Base interactions energy: -95.871 where: short stacking energy: -47.403 Base-Backbone interact. energy: -0.040 local terms energy: -64.450384 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -10.284 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -285.399820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.399820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.400867 (E_RNA) where: Base-Base interactions energy: -185.009 where: short stacking energy: -87.711 Base-Backbone interact. energy: 1.254 local terms energy: -101.646765 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -276.795577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.795577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.812341 (E_RNA) where: Base-Base interactions energy: -178.312 where: short stacking energy: -82.501 Base-Backbone interact. energy: -0.583 local terms energy: -97.917243 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -19.400 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: 368 Temperature: 1.000000 Total energy: -234.812988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.812988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.822286 (E_RNA) where: Base-Base interactions energy: -142.263 where: short stacking energy: -86.466 Base-Backbone interact. energy: -0.109 local terms energy: -92.449817 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -234.920496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.920496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.385837 (E_RNA) where: Base-Base interactions energy: -143.898 where: short stacking energy: -83.253 Base-Backbone interact. energy: -0.091 local terms energy: -93.396682 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -22.835 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: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -209.646744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.646744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.609352 (E_RNA) where: Base-Base interactions energy: -125.714 where: short stacking energy: -65.340 Base-Backbone interact. energy: -0.417 local terms energy: -85.478788 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -13.463 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: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -211.227778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.227778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.188582 (E_RNA) where: Base-Base interactions energy: -124.155 where: short stacking energy: -72.103 Base-Backbone interact. energy: -0.139 local terms energy: -88.894757 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -19.605 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -193.140042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.140042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.205089 (E_RNA) where: Base-Base interactions energy: -114.333 where: short stacking energy: -55.998 Base-Backbone interact. energy: 0.040 local terms energy: -78.912050 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -165.400973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.400973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.547604 (E_RNA) where: Base-Base interactions energy: -99.898 where: short stacking energy: -53.328 Base-Backbone interact. energy: -0.797 local terms energy: -65.852798 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -4.570 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: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -161.499205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.499205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.499205 (E_RNA) where: Base-Base interactions energy: -98.279 where: short stacking energy: -55.744 Base-Backbone interact. energy: 0.496 local terms energy: -63.716083 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -13.469 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -175.222770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.222770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.792749 (E_RNA) where: Base-Base interactions energy: -109.756 where: short stacking energy: -54.480 Base-Backbone interact. energy: -0.521 local terms energy: -66.515902 where: bonds (distance) C4'-P energy: -8.755 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -12.235 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -297.396819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.396819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.438462 (E_RNA) where: Base-Base interactions energy: -186.693 where: short stacking energy: -92.155 Base-Backbone interact. energy: -0.707 local terms energy: -110.038184 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -29.398 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: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -267.551355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.551355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.551355 (E_RNA) where: Base-Base interactions energy: -184.198 where: short stacking energy: -83.965 Base-Backbone interact. energy: -0.086 local terms energy: -83.267319 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -13.119 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -257.882426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.882426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.919985 (E_RNA) where: Base-Base interactions energy: -152.773 where: short stacking energy: -82.126 Base-Backbone interact. energy: -0.193 local terms energy: -104.954681 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -19.428 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: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -243.678635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.678635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.271805 (E_RNA) where: Base-Base interactions energy: -151.031 where: short stacking energy: -88.423 Base-Backbone interact. energy: -0.611 local terms energy: -94.629776 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -192.436302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.436302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.910409 (E_RNA) where: Base-Base interactions energy: -118.316 where: short stacking energy: -57.806 Base-Backbone interact. energy: 1.334 local terms energy: -76.928761 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -8.593 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: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -203.687761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.687761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.613719 (E_RNA) where: Base-Base interactions energy: -121.798 where: short stacking energy: -68.027 Base-Backbone interact. energy: 1.719 local terms energy: -86.534856 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -178.222221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.222221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.241029 (E_RNA) where: Base-Base interactions energy: -101.182 where: short stacking energy: -49.910 Base-Backbone interact. energy: -0.526 local terms energy: -76.533686 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -8.894 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: 369 Temperature: 1.250000 Total energy: -170.044070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.044070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.782095 (E_RNA) where: Base-Base interactions energy: -98.993 where: short stacking energy: -48.301 Base-Backbone interact. energy: -0.346 local terms energy: -72.442754 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -7.771 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -192.613653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.613653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.716997 (E_RNA) where: Base-Base interactions energy: -122.143 where: short stacking energy: -64.597 Base-Backbone interact. energy: -0.186 local terms energy: -70.388006 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -8.377 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: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -177.029133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.029133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.706204 (E_RNA) where: Base-Base interactions energy: -110.805 where: short stacking energy: -57.129 Base-Backbone interact. energy: -0.046 local terms energy: -67.855164 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -7.736 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: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -294.368944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.368944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.420898 (E_RNA) where: Base-Base interactions energy: -186.499 where: short stacking energy: -91.612 Base-Backbone interact. energy: -1.086 local terms energy: -106.835618 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -273.000533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.000533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.000533 (E_RNA) where: Base-Base interactions energy: -181.088 where: short stacking energy: -75.122 Base-Backbone interact. energy: -0.313 local terms energy: -91.599448 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -255.580017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.580017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.580017 (E_RNA) where: Base-Base interactions energy: -157.089 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.002 local terms energy: -98.489242 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -228.429808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.429808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.413238 (E_RNA) where: Base-Base interactions energy: -142.139 where: short stacking energy: -73.076 Base-Backbone interact. energy: -0.117 local terms energy: -88.157910 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -17.739 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -209.327272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.327272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.340286 (E_RNA) where: Base-Base interactions energy: -125.372 where: short stacking energy: -69.382 Base-Backbone interact. energy: 0.855 local terms energy: -84.823448 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -14.006 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -193.970139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.970139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.970139 (E_RNA) where: Base-Base interactions energy: -109.898 where: short stacking energy: -58.189 Base-Backbone interact. energy: -0.359 local terms energy: -83.713543 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -205.144009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.144009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.164378 (E_RNA) where: Base-Base interactions energy: -129.152 where: short stacking energy: -64.315 Base-Backbone interact. energy: -0.330 local terms energy: -75.682549 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -193.970306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.970306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.031918 (E_RNA) where: Base-Base interactions energy: -128.834 where: short stacking energy: -64.950 Base-Backbone interact. energy: -0.416 local terms energy: -64.781864 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -10.235 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: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -186.894293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.894293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.141459 (E_RNA) where: Base-Base interactions energy: -113.291 where: short stacking energy: -49.196 Base-Backbone interact. energy: -0.144 local terms energy: -73.707074 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -165.622464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.622464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.645829 (E_RNA) where: Base-Base interactions energy: -97.134 where: short stacking energy: -54.500 Base-Backbone interact. energy: -0.039 local terms energy: -68.473371 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -9.584 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: 371 Temperature: 0.900000 Total energy: -294.329523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.329523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.329523 (E_RNA) where: Base-Base interactions energy: -189.099 where: short stacking energy: -94.932 Base-Backbone interact. energy: 0.109 local terms energy: -105.338705 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -23.759 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: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -274.759566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.759566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.784068 (E_RNA) where: Base-Base interactions energy: -182.118 where: short stacking energy: -88.858 Base-Backbone interact. energy: 0.477 local terms energy: -93.142386 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -238.581915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.581915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.595855 (E_RNA) where: Base-Base interactions energy: -144.437 where: short stacking energy: -87.299 Base-Backbone interact. energy: -0.115 local terms energy: -94.044007 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -21.522 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: 371 Temperature: 1.050000 Total energy: -225.958245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.958245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.958245 (E_RNA) where: Base-Base interactions energy: -136.281 where: short stacking energy: -76.271 Base-Backbone interact. energy: -0.753 local terms energy: -88.924365 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -224.452164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.452164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.426635 (E_RNA) where: Base-Base interactions energy: -141.173 where: short stacking energy: -79.089 Base-Backbone interact. energy: -0.321 local terms energy: -84.932934 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -15.734 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: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -188.303599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.303599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.303599 (E_RNA) where: Base-Base interactions energy: -111.244 where: short stacking energy: -62.946 Base-Backbone interact. energy: 0.288 local terms energy: -77.347528 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -13.021 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: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -195.356402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.356402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.356402 (E_RNA) where: Base-Base interactions energy: -117.869 where: short stacking energy: -57.782 Base-Backbone interact. energy: -0.518 local terms energy: -76.968921 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -8.436 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -182.909573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.909573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.185536 (E_RNA) where: Base-Base interactions energy: -103.964 where: short stacking energy: -52.556 Base-Backbone interact. energy: -0.226 local terms energy: -78.996101 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -184.448661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.448661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.288249 (E_RNA) where: Base-Base interactions energy: -115.342 where: short stacking energy: -58.356 Base-Backbone interact. energy: 2.149 local terms energy: -73.095671 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -8.476 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: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -162.547924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.547924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.971560 (E_RNA) where: Base-Base interactions energy: -100.758 where: short stacking energy: -50.856 Base-Backbone interact. energy: -0.153 local terms energy: -64.060549 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -11.041 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 2.424 (S_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: 372 Temperature: 0.900000 Total energy: -290.154130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.154130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.154130 (E_RNA) where: Base-Base interactions energy: -190.841 where: short stacking energy: -92.068 Base-Backbone interact. energy: -0.372 local terms energy: -98.940172 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -269.567735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.567735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.603197 (E_RNA) where: Base-Base interactions energy: -171.760 where: short stacking energy: -85.485 Base-Backbone interact. energy: -0.369 local terms energy: -97.474490 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -17.911 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: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -252.422111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.422111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.422111 (E_RNA) where: Base-Base interactions energy: -154.942 where: short stacking energy: -91.377 Base-Backbone interact. energy: -0.225 local terms energy: -97.254851 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -20.376 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: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -220.998811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.998811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.675270 (E_RNA) where: Base-Base interactions energy: -123.777 where: short stacking energy: -83.771 Base-Backbone interact. energy: -0.026 local terms energy: -98.871792 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -19.241 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: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -202.388373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.388373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.388373 (E_RNA) where: Base-Base interactions energy: -127.411 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.921 local terms energy: -74.056538 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -9.738 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -206.194663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.194663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.383111 (E_RNA) where: Base-Base interactions energy: -120.876 where: short stacking energy: -61.217 Base-Backbone interact. energy: -0.557 local terms energy: -86.949477 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -192.007029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.007029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.188342 (E_RNA) where: Base-Base interactions energy: -107.344 where: short stacking energy: -51.651 Base-Backbone interact. energy: 0.403 local terms energy: -85.247160 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -14.176 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: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -188.034782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.034782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.339997 (E_RNA) where: Base-Base interactions energy: -106.100 where: short stacking energy: -61.320 Base-Backbone interact. energy: -0.304 local terms energy: -83.935752 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -186.310225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.310225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.270808 (E_RNA) where: Base-Base interactions energy: -118.277 where: short stacking energy: -50.006 Base-Backbone interact. energy: 1.345 local terms energy: -71.339227 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -8.867 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: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -205.682578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.682578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.682578 (E_RNA) where: Base-Base interactions energy: -128.678 where: short stacking energy: -64.690 Base-Backbone interact. energy: -0.122 local terms energy: -76.882730 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -15.402 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -301.020881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.020881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.178137 (E_RNA) where: Base-Base interactions energy: -190.638 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.655 local terms energy: -109.885084 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -274.379158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.379158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.421502 (E_RNA) where: Base-Base interactions energy: -179.343 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.243 local terms energy: -94.835142 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -230.139988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.139988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.178977 (E_RNA) where: Base-Base interactions energy: -140.386 where: short stacking energy: -74.499 Base-Backbone interact. energy: 0.281 local terms energy: -90.073344 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -12.059 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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -208.972320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.972320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.065658 (E_RNA) where: Base-Base interactions energy: -126.994 where: short stacking energy: -78.624 Base-Backbone interact. energy: -0.527 local terms energy: -82.544311 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -227.267015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.267015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.300547 (E_RNA) where: Base-Base interactions energy: -138.335 where: short stacking energy: -73.560 Base-Backbone interact. energy: -0.308 local terms energy: -88.657273 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -13.926 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: 373 Temperature: 1.150000 Total energy: -217.080527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.080527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.126632 (E_RNA) where: Base-Base interactions energy: -131.181 where: short stacking energy: -72.282 Base-Backbone interact. energy: -0.797 local terms energy: -85.149001 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -205.813983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.813983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.921446 (E_RNA) where: Base-Base interactions energy: -114.769 where: short stacking energy: -57.288 Base-Backbone interact. energy: -0.072 local terms energy: -91.080830 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -11.977 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: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -179.124568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.124568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.523928 (E_RNA) where: Base-Base interactions energy: -110.397 where: short stacking energy: -59.135 Base-Backbone interact. energy: 0.039 local terms energy: -71.165327 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -15.144 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -182.370332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.370332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.317454 (E_RNA) where: Base-Base interactions energy: -104.920 where: short stacking energy: -49.313 Base-Backbone interact. energy: -0.095 local terms energy: -79.301927 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -178.808404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.808404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.331856 (E_RNA) where: Base-Base interactions energy: -106.275 where: short stacking energy: -62.632 Base-Backbone interact. energy: -0.790 local terms energy: -72.266621 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -10.114 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -296.353194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.353194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.538425 (E_RNA) where: Base-Base interactions energy: -187.300 where: short stacking energy: -96.148 Base-Backbone interact. energy: -0.315 local terms energy: -108.923587 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -24.746 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: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -293.413751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.413751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.418748 (E_RNA) where: Base-Base interactions energy: -186.356 where: short stacking energy: -97.268 Base-Backbone interact. energy: -0.400 local terms energy: -106.662068 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -246.540100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.540100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.540100 (E_RNA) where: Base-Base interactions energy: -157.323 where: short stacking energy: -91.240 Base-Backbone interact. energy: 0.637 local terms energy: -89.854118 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -16.295 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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -223.777490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.777490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.862699 (E_RNA) where: Base-Base interactions energy: -136.128 where: short stacking energy: -78.532 Base-Backbone interact. energy: -1.701 local terms energy: -88.033673 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -17.547 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: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -229.432135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.432135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.433850 (E_RNA) where: Base-Base interactions energy: -134.302 where: short stacking energy: -64.175 Base-Backbone interact. energy: -0.768 local terms energy: -94.363912 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -21.851 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: 374 Temperature: 1.150000 Total energy: -200.160985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.160985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.829671 (E_RNA) where: Base-Base interactions energy: -122.752 where: short stacking energy: -57.097 Base-Backbone interact. energy: 1.643 local terms energy: -79.720641 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -10.178 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: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -196.985501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.985501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.007804 (E_RNA) where: Base-Base interactions energy: -126.721 where: short stacking energy: -49.720 Base-Backbone interact. energy: -0.043 local terms energy: -70.243454 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -10.529 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -173.358572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.358572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.951073 (E_RNA) where: Base-Base interactions energy: -108.932 where: short stacking energy: -61.429 Base-Backbone interact. energy: -0.038 local terms energy: -65.981066 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -6.589 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: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -169.574709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.574709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.586344 (E_RNA) where: Base-Base interactions energy: -104.135 where: short stacking energy: -59.060 Base-Backbone interact. energy: -0.136 local terms energy: -65.314893 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -168.362833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.362833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.373861 (E_RNA) where: Base-Base interactions energy: -99.650 where: short stacking energy: -50.629 Base-Backbone interact. energy: -0.631 local terms energy: -68.092499 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -3.808 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: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -301.677894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.677894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.801482 (E_RNA) where: Base-Base interactions energy: -194.553 where: short stacking energy: -86.331 Base-Backbone interact. energy: -0.151 local terms energy: -107.098371 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -26.531 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: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -280.043626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.043626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.142800 (E_RNA) where: Base-Base interactions energy: -186.012 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.161 local terms energy: -93.969081 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -250.721142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.721142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.771026 (E_RNA) where: Base-Base interactions energy: -161.795 where: short stacking energy: -77.565 Base-Backbone interact. energy: -0.127 local terms energy: -88.848660 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -15.366 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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -243.067033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.067033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.523367 (E_RNA) where: Base-Base interactions energy: -153.898 where: short stacking energy: -77.854 Base-Backbone interact. energy: -0.204 local terms energy: -89.422194 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.456 (S_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: 375 Temperature: 1.100000 Total energy: -215.565050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.565050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.335419 (E_RNA) where: Base-Base interactions energy: -134.152 where: short stacking energy: -86.236 Base-Backbone interact. energy: 1.052 local terms energy: -85.235011 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. 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: -192.463033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.463033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.519699 (E_RNA) where: Base-Base interactions energy: -111.754 where: short stacking energy: -56.761 Base-Backbone interact. energy: -0.783 local terms energy: -79.981924 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -209.088987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.088987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.119577 (E_RNA) where: Base-Base interactions energy: -126.387 where: short stacking energy: -65.929 Base-Backbone interact. energy: -0.410 local terms energy: -82.322367 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -10.971 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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -178.247502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.247502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.248465 (E_RNA) where: Base-Base interactions energy: -110.530 where: short stacking energy: -52.426 Base-Backbone interact. energy: -0.456 local terms energy: -67.261927 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -5.505 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: 375 Temperature: 1.300000 Total energy: -184.424195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.424195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.414309 (E_RNA) where: Base-Base interactions energy: -109.654 where: short stacking energy: -63.154 Base-Backbone interact. energy: -0.250 local terms energy: -76.510128 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -3.709 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: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -165.948893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.948893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.001445 (E_RNA) where: Base-Base interactions energy: -103.930 where: short stacking energy: -45.191 Base-Backbone interact. energy: -0.202 local terms energy: -61.869776 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -2.425 tors. eta vs tors. theta energy: -4.716 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: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -287.771958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.771958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.886661 (E_RNA) where: Base-Base interactions energy: -184.410 where: short stacking energy: -84.225 Base-Backbone interact. energy: -0.231 local terms energy: -103.245030 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -293.469179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.469179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.545033 (E_RNA) where: Base-Base interactions energy: -199.164 where: short stacking energy: -82.391 Base-Backbone interact. energy: -0.320 local terms energy: -94.061443 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -19.180 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -242.630448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.630448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.743633 (E_RNA) where: Base-Base interactions energy: -152.154 where: short stacking energy: -67.203 Base-Backbone interact. energy: -0.722 local terms energy: -89.867671 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -9.111 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: 376 Temperature: 1.050000 Total energy: -244.255068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.255068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.041553 (E_RNA) where: Base-Base interactions energy: -145.745 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.869 local terms energy: -98.427678 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -229.524414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.524414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.861094 (E_RNA) where: Base-Base interactions energy: -140.844 where: short stacking energy: -62.426 Base-Backbone interact. energy: -0.622 local terms energy: -88.394808 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -215.747301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.747301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.747301 (E_RNA) where: Base-Base interactions energy: -140.610 where: short stacking energy: -82.124 Base-Backbone interact. energy: -0.229 local terms energy: -74.908460 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -10.929 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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -185.045539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.045539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.045539 (E_RNA) where: Base-Base interactions energy: -115.192 where: short stacking energy: -50.222 Base-Backbone interact. energy: -0.418 local terms energy: -69.435887 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -9.462 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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -174.442968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.442968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.479986 (E_RNA) where: Base-Base interactions energy: -95.275 where: short stacking energy: -51.406 Base-Backbone interact. energy: -0.197 local terms energy: -79.008158 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -7.664 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: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -205.436498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.436498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.455162 (E_RNA) where: Base-Base interactions energy: -124.292 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.391 local terms energy: -80.772237 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -17.056 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: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -165.718701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.718701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.574704 (E_RNA) where: Base-Base interactions energy: -100.986 where: short stacking energy: -50.179 Base-Backbone interact. energy: -0.310 local terms energy: -66.279240 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -282.247361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.247361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.247361 (E_RNA) where: Base-Base interactions energy: -184.835 where: short stacking energy: -87.463 Base-Backbone interact. energy: -0.218 local terms energy: -97.193989 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -274.883316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.883316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.893336 (E_RNA) where: Base-Base interactions energy: -175.340 where: short stacking energy: -71.588 Base-Backbone interact. energy: -0.500 local terms energy: -99.053239 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -245.800813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.800813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.800813 (E_RNA) where: Base-Base interactions energy: -162.540 where: short stacking energy: -74.409 Base-Backbone interact. energy: -0.165 local terms energy: -83.095662 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -223.255503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.255503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.702405 (E_RNA) where: Base-Base interactions energy: -136.628 where: short stacking energy: -63.627 Base-Backbone interact. energy: 0.641 local terms energy: -87.715216 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -224.991329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.991329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.328645 (E_RNA) where: Base-Base interactions energy: -146.278 where: short stacking energy: -75.960 Base-Backbone interact. energy: -0.201 local terms energy: -78.849536 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -190.872781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.872781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.821322 (E_RNA) where: Base-Base interactions energy: -109.401 where: short stacking energy: -66.203 Base-Backbone interact. energy: -0.257 local terms energy: -83.162923 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -193.526314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.526314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.630743 (E_RNA) where: Base-Base interactions energy: -113.652 where: short stacking energy: -58.369 Base-Backbone interact. energy: 0.821 local terms energy: -80.799569 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -11.467 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: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -174.248500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.248500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.280337 (E_RNA) where: Base-Base interactions energy: -106.873 where: short stacking energy: -63.263 Base-Backbone interact. energy: -0.460 local terms energy: -66.947676 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -9.808 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: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -182.770490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.770490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.000387 (E_RNA) where: Base-Base interactions energy: -106.214 where: short stacking energy: -52.481 Base-Backbone interact. energy: -0.337 local terms energy: -79.449407 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -176.549121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.549121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.548827 (E_RNA) where: Base-Base interactions energy: -117.887 where: short stacking energy: -47.579 Base-Backbone interact. energy: -0.355 local terms energy: -60.306913 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -277.700001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.700001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.732045 (E_RNA) where: Base-Base interactions energy: -180.443 where: short stacking energy: -81.228 Base-Backbone interact. energy: -0.517 local terms energy: -96.772575 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -286.877798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.877798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.208335 (E_RNA) where: Base-Base interactions energy: -178.710 where: short stacking energy: -92.336 Base-Backbone interact. energy: -0.129 local terms energy: -108.369522 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -26.861 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: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -236.788779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.788779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.075668 (E_RNA) where: Base-Base interactions energy: -150.167 where: short stacking energy: -77.671 Base-Backbone interact. energy: 0.736 local terms energy: -87.644508 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -227.091040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.091040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.091040 (E_RNA) where: Base-Base interactions energy: -147.802 where: short stacking energy: -77.822 Base-Backbone interact. energy: 0.425 local terms energy: -79.713966 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -9.234 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: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -209.616430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.616430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.118976 (E_RNA) where: Base-Base interactions energy: -132.099 where: short stacking energy: -75.164 Base-Backbone interact. energy: -0.138 local terms energy: -78.881894 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -213.503572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.503572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.512843 (E_RNA) where: Base-Base interactions energy: -142.848 where: short stacking energy: -72.481 Base-Backbone interact. energy: 0.297 local terms energy: -70.961464 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -10.059 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -201.628067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.628067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.687036 (E_RNA) where: Base-Base interactions energy: -124.959 where: short stacking energy: -68.128 Base-Backbone interact. energy: -0.109 local terms energy: -76.619240 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -192.871140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.871140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.569138 (E_RNA) where: Base-Base interactions energy: -110.688 where: short stacking energy: -59.307 Base-Backbone interact. energy: -0.273 local terms energy: -83.608706 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -12.131 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: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -161.365093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.365093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.068384 (E_RNA) where: Base-Base interactions energy: -92.062 where: short stacking energy: -43.404 Base-Backbone interact. energy: -0.233 local terms energy: -70.773734 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 1.703 (S_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: 378 Temperature: 1.350000 Total energy: -165.022045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.022045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.040304 (E_RNA) where: Base-Base interactions energy: -95.284 where: short stacking energy: -47.915 Base-Backbone interact. energy: -0.284 local terms energy: -69.472347 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -9.145 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: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -284.025555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.025555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.087212 (E_RNA) where: Base-Base interactions energy: -186.023 where: short stacking energy: -97.225 Base-Backbone interact. energy: -0.068 local terms energy: -97.996428 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -262.563653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.563653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.576602 (E_RNA) where: Base-Base interactions energy: -157.741 where: short stacking energy: -87.938 Base-Backbone interact. energy: -0.148 local terms energy: -104.687746 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -239.646661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.646661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.794667 (E_RNA) where: Base-Base interactions energy: -145.606 where: short stacking energy: -70.290 Base-Backbone interact. energy: -0.580 local terms energy: -94.608199 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -236.430395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.430395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.571874 (E_RNA) where: Base-Base interactions energy: -142.529 where: short stacking energy: -86.829 Base-Backbone interact. energy: -0.129 local terms energy: -95.913219 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -17.365 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -212.176181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.176181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.349589 (E_RNA) where: Base-Base interactions energy: -125.673 where: short stacking energy: -65.729 Base-Backbone interact. energy: 0.198 local terms energy: -86.875110 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -13.150 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -214.802008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.802008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.803450 (E_RNA) where: Base-Base interactions energy: -131.292 where: short stacking energy: -66.200 Base-Backbone interact. energy: -0.275 local terms energy: -83.236815 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -15.171 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: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -208.535366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.535366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.058453 (E_RNA) where: Base-Base interactions energy: -131.057 where: short stacking energy: -55.224 Base-Backbone interact. energy: 0.394 local terms energy: -78.395060 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -202.597688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.597688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.430557 (E_RNA) where: Base-Base interactions energy: -118.833 where: short stacking energy: -59.810 Base-Backbone interact. energy: -0.012 local terms energy: -85.585123 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -169.864284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.864284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.291194 (E_RNA) where: Base-Base interactions energy: -107.210 where: short stacking energy: -55.809 Base-Backbone interact. energy: 0.702 local terms energy: -65.782792 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -173.060445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.060445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.211378 (E_RNA) where: Base-Base interactions energy: -102.523 where: short stacking energy: -64.781 Base-Backbone interact. energy: -0.309 local terms energy: -70.379278 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -288.403116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.403116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.480368 (E_RNA) where: Base-Base interactions energy: -184.054 where: short stacking energy: -92.304 Base-Backbone interact. energy: -0.241 local terms energy: -104.185503 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -21.328 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -268.699646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.699646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.699646 (E_RNA) where: Base-Base interactions energy: -170.574 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.162 local terms energy: -97.962868 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -264.211202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.211202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.723536 (E_RNA) where: Base-Base interactions energy: -173.210 where: short stacking energy: -94.054 Base-Backbone interact. energy: -0.004 local terms energy: -96.509478 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -248.198690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.198690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.992525 (E_RNA) where: Base-Base interactions energy: -152.686 where: short stacking energy: -85.254 Base-Backbone interact. energy: -0.246 local terms energy: -97.060107 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -229.802069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.802069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.802069 (E_RNA) where: Base-Base interactions energy: -134.765 where: short stacking energy: -63.993 Base-Backbone interact. energy: -0.083 local terms energy: -94.954127 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -193.550405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.550405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.641142 (E_RNA) where: Base-Base interactions energy: -114.987 where: short stacking energy: -49.294 Base-Backbone interact. energy: -0.439 local terms energy: -78.215098 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -4.445 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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -200.807514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.807514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.837589 (E_RNA) where: Base-Base interactions energy: -125.187 where: short stacking energy: -62.838 Base-Backbone interact. energy: -0.177 local terms energy: -76.473309 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -221.508126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.508126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.825541 (E_RNA) where: Base-Base interactions energy: -141.883 where: short stacking energy: -65.993 Base-Backbone interact. energy: 1.112 local terms energy: -81.054221 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.317 (S_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: 380 Temperature: 1.300000 Total energy: -170.152996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.152996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.235511 (E_RNA) where: Base-Base interactions energy: -89.052 where: short stacking energy: -47.688 Base-Backbone interact. energy: -0.273 local terms energy: -80.909817 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -162.520610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.520610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.224802 (E_RNA) where: Base-Base interactions energy: -94.026 where: short stacking energy: -39.918 Base-Backbone interact. energy: -0.556 local terms energy: -68.642502 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: 2.109 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -283.042990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.042990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.058037 (E_RNA) where: Base-Base interactions energy: -189.573 where: short stacking energy: -85.833 Base-Backbone interact. energy: 0.284 local terms energy: -93.769480 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -274.150899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.150899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.524995 (E_RNA) where: Base-Base interactions energy: -176.073 where: short stacking energy: -94.438 Base-Backbone interact. energy: -0.063 local terms energy: -100.388831 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -273.203905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.203905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.203905 (E_RNA) where: Base-Base interactions energy: -176.177 where: short stacking energy: -85.920 Base-Backbone interact. energy: 0.706 local terms energy: -97.732206 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -20.974 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -233.796251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.796251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.307849 (E_RNA) where: Base-Base interactions energy: -142.403 where: short stacking energy: -87.670 Base-Backbone interact. energy: -0.166 local terms energy: -93.739109 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 2.512 (S_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: 381 Temperature: 1.100000 Total energy: -215.627544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.627544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.793190 (E_RNA) where: Base-Base interactions energy: -125.806 where: short stacking energy: -61.505 Base-Backbone interact. energy: -0.439 local terms energy: -89.548363 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -6.778 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: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -209.737882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.737882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.122210 (E_RNA) where: Base-Base interactions energy: -123.740 where: short stacking energy: -67.621 Base-Backbone interact. energy: -0.156 local terms energy: -88.226128 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -198.227981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.227981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.310003 (E_RNA) where: Base-Base interactions energy: -114.954 where: short stacking energy: -65.505 Base-Backbone interact. energy: -0.441 local terms energy: -82.914690 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -200.391723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.391723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.405026 (E_RNA) where: Base-Base interactions energy: -122.469 where: short stacking energy: -63.851 Base-Backbone interact. energy: -0.393 local terms energy: -77.543252 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -198.253286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.253286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.357118 (E_RNA) where: Base-Base interactions energy: -113.973 where: short stacking energy: -57.995 Base-Backbone interact. energy: -0.006 local terms energy: -84.378646 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -170.732166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.732166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.842299 (E_RNA) where: Base-Base interactions energy: -99.214 where: short stacking energy: -60.690 Base-Backbone interact. energy: -0.107 local terms energy: -71.520678 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -273.788462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.788462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.788462 (E_RNA) where: Base-Base interactions energy: -171.550 where: short stacking energy: -78.819 Base-Backbone interact. energy: -0.274 local terms energy: -101.964566 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -270.293315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.293315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.564578 (E_RNA) where: Base-Base interactions energy: -170.200 where: short stacking energy: -83.380 Base-Backbone interact. energy: -0.402 local terms energy: -103.962598 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 4.271 (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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -246.448073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.448073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.401659 (E_RNA) where: Base-Base interactions energy: -149.191 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.075 local terms energy: -99.135551 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -259.326353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.326353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.449741 (E_RNA) where: Base-Base interactions energy: -171.710 where: short stacking energy: -85.827 Base-Backbone interact. energy: -0.272 local terms energy: -87.467603 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -22.643 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -219.512724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.512724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.491501 (E_RNA) where: Base-Base interactions energy: -138.991 where: short stacking energy: -74.972 Base-Backbone interact. energy: -0.026 local terms energy: -82.475317 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -183.548220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.548220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.548220 (E_RNA) where: Base-Base interactions energy: -106.063 where: short stacking energy: -49.054 Base-Backbone interact. energy: -0.136 local terms energy: -77.350019 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -4.610 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: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -205.645812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.645812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.645812 (E_RNA) where: Base-Base interactions energy: -126.282 where: short stacking energy: -61.935 Base-Backbone interact. energy: -0.219 local terms energy: -79.145560 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -14.720 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -175.888620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.888620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.890610 (E_RNA) where: Base-Base interactions energy: -106.351 where: short stacking energy: -54.038 Base-Backbone interact. energy: 0.299 local terms energy: -69.837905 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -175.985976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.985976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.064625 (E_RNA) where: Base-Base interactions energy: -107.758 where: short stacking energy: -56.119 Base-Backbone interact. energy: 1.078 local terms energy: -71.384212 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 2.079 (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: 382 Temperature: 1.350000 Total energy: -172.986108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.986108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.287679 (E_RNA) where: Base-Base interactions energy: -105.380 where: short stacking energy: -55.874 Base-Backbone interact. energy: -0.342 local terms energy: -67.565308 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -10.499 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -274.598885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.598885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.598885 (E_RNA) where: Base-Base interactions energy: -182.175 where: short stacking energy: -80.800 Base-Backbone interact. energy: -0.764 local terms energy: -91.659470 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -17.056 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -278.738738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.738738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.822255 (E_RNA) where: Base-Base interactions energy: -176.826 where: short stacking energy: -99.401 Base-Backbone interact. energy: -0.110 local terms energy: -101.886707 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -22.714 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: 383 Temperature: 1.000000 Total energy: -232.004566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.004566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.073981 (E_RNA) where: Base-Base interactions energy: -135.599 where: short stacking energy: -77.484 Base-Backbone interact. energy: -0.023 local terms energy: -98.451464 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -247.065182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.065182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.122545 (E_RNA) where: Base-Base interactions energy: -145.035 where: short stacking energy: -71.660 Base-Backbone interact. energy: -0.104 local terms energy: -101.983512 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -213.617554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.617554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.136414 (E_RNA) where: Base-Base interactions energy: -132.568 where: short stacking energy: -76.868 Base-Backbone interact. energy: 0.092 local terms energy: -82.660073 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -222.876032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.876032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.876032 (E_RNA) where: Base-Base interactions energy: -138.191 where: short stacking energy: -69.644 Base-Backbone interact. energy: -0.803 local terms energy: -83.882753 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -13.079 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: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -190.753335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.753335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.753335 (E_RNA) where: Base-Base interactions energy: -106.368 where: short stacking energy: -62.733 Base-Backbone interact. energy: -0.194 local terms energy: -84.191947 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -205.986950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.986950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.986950 (E_RNA) where: Base-Base interactions energy: -123.246 where: short stacking energy: -61.935 Base-Backbone interact. energy: -0.621 local terms energy: -82.120203 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -173.716902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.716902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.744727 (E_RNA) where: Base-Base interactions energy: -94.615 where: short stacking energy: -54.733 Base-Backbone interact. energy: -0.193 local terms energy: -78.937265 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -15.933 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: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -157.495538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.495538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.495538 (E_RNA) where: Base-Base interactions energy: -93.503 where: short stacking energy: -41.117 Base-Backbone interact. energy: -0.162 local terms energy: -63.830836 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -280.750511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.750511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.750511 (E_RNA) where: Base-Base interactions energy: -173.554 where: short stacking energy: -93.211 Base-Backbone interact. energy: -0.209 local terms energy: -106.986837 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -268.754132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.754132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.065668 (E_RNA) where: Base-Base interactions energy: -179.422 where: short stacking energy: -91.952 Base-Backbone interact. energy: -0.100 local terms energy: -89.544285 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -18.737 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: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -270.366389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.366389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.379163 (E_RNA) where: Base-Base interactions energy: -177.485 where: short stacking energy: -88.534 Base-Backbone interact. energy: -0.010 local terms energy: -92.884209 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -248.621799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.621799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.764382 (E_RNA) where: Base-Base interactions energy: -154.521 where: short stacking energy: -93.744 Base-Backbone interact. energy: -0.098 local terms energy: -96.145410 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -220.146304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.146304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.201429 (E_RNA) where: Base-Base interactions energy: -139.873 where: short stacking energy: -75.766 Base-Backbone interact. energy: -0.279 local terms energy: -80.049809 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -13.430 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: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -191.032988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.032988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.697270 (E_RNA) where: Base-Base interactions energy: -115.344 where: short stacking energy: -56.084 Base-Backbone interact. energy: -0.444 local terms energy: -76.908785 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -4.247 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -172.357955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.357955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.476948 (E_RNA) where: Base-Base interactions energy: -103.893 where: short stacking energy: -60.606 Base-Backbone interact. energy: -1.047 local terms energy: -67.536240 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -176.718103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.718103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.764499 (E_RNA) where: Base-Base interactions energy: -113.113 where: short stacking energy: -56.319 Base-Backbone interact. energy: -0.090 local terms energy: -63.561701 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -8.213 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -8.396 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: 384 Temperature: 1.300000 Total energy: -180.907702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.907702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.984489 (E_RNA) where: Base-Base interactions energy: -106.639 where: short stacking energy: -61.550 Base-Backbone interact. energy: -0.098 local terms energy: -74.247291 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -169.648297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.648297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.648297 (E_RNA) where: Base-Base interactions energy: -96.612 where: short stacking energy: -44.883 Base-Backbone interact. energy: -0.151 local terms energy: -72.885501 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -8.413 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -283.384515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.384515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.423832 (E_RNA) where: Base-Base interactions energy: -171.782 where: short stacking energy: -105.217 Base-Backbone interact. energy: -0.029 local terms energy: -111.612809 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -282.320435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.320435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.368209 (E_RNA) where: Base-Base interactions energy: -193.239 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.219 local terms energy: -88.909957 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -269.063241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.063241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.199023 (E_RNA) where: Base-Base interactions energy: -181.537 where: short stacking energy: -101.006 Base-Backbone interact. energy: -0.302 local terms energy: -87.360466 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -24.073 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: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -246.064239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.064239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.918092 (E_RNA) where: Base-Base interactions energy: -149.077 where: short stacking energy: -86.219 Base-Backbone interact. energy: -0.099 local terms energy: -98.741720 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -20.440 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: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -241.347737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.347737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.495848 (E_RNA) where: Base-Base interactions energy: -144.563 where: short stacking energy: -95.601 Base-Backbone interact. energy: -0.218 local terms energy: -96.714644 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -193.316184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.316184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.365800 (E_RNA) where: Base-Base interactions energy: -115.376 where: short stacking energy: -65.727 Base-Backbone interact. energy: -1.032 local terms energy: -76.957750 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -177.838656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.838656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.185927 (E_RNA) where: Base-Base interactions energy: -101.054 where: short stacking energy: -59.829 Base-Backbone interact. energy: -0.414 local terms energy: -77.718430 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -183.240846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.240846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.294043 (E_RNA) where: Base-Base interactions energy: -108.287 where: short stacking energy: -62.252 Base-Backbone interact. energy: -0.085 local terms energy: -74.921422 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -161.962428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.962428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.996485 (E_RNA) where: Base-Base interactions energy: -95.250 where: short stacking energy: -46.743 Base-Backbone interact. energy: -0.152 local terms energy: -66.594641 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -155.091980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.091980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.150096 (E_RNA) where: Base-Base interactions energy: -86.075 where: short stacking energy: -49.455 Base-Backbone interact. energy: 0.223 local terms energy: -69.297898 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -8.869 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -292.174385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.174385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.174385 (E_RNA) where: Base-Base interactions energy: -172.839 where: short stacking energy: -100.723 Base-Backbone interact. energy: -0.319 local terms energy: -119.017124 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -284.521820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.521820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.553041 (E_RNA) where: Base-Base interactions energy: -187.157 where: short stacking energy: -83.062 Base-Backbone interact. energy: -0.541 local terms energy: -96.854236 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -235.962995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.962995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.355602 (E_RNA) where: Base-Base interactions energy: -141.795 where: short stacking energy: -78.043 Base-Backbone interact. energy: -0.137 local terms energy: -96.422903 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -242.211786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.211786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.296688 (E_RNA) where: Base-Base interactions energy: -133.092 where: short stacking energy: -81.358 Base-Backbone interact. energy: -2.663 local terms energy: -106.542273 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -29.224 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: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -228.345788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.345788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.493022 (E_RNA) where: Base-Base interactions energy: -140.324 where: short stacking energy: -76.433 Base-Backbone interact. energy: -1.059 local terms energy: -87.110163 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -14.505 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: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -208.430044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.430044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.501507 (E_RNA) where: Base-Base interactions energy: -125.911 where: short stacking energy: -65.115 Base-Backbone interact. energy: -0.250 local terms energy: -82.340840 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -14.044 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: 386 Temperature: 1.200000 Total energy: -179.006549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.006549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.158526 (E_RNA) where: Base-Base interactions energy: -104.749 where: short stacking energy: -44.817 Base-Backbone interact. energy: -0.472 local terms energy: -73.937109 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -186.058347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.058347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.212830 (E_RNA) where: Base-Base interactions energy: -110.277 where: short stacking energy: -53.916 Base-Backbone interact. energy: -0.370 local terms energy: -77.565923 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 2.154 (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: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -170.511784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.511784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.841431 (E_RNA) where: Base-Base interactions energy: -97.551 where: short stacking energy: -53.531 Base-Backbone interact. energy: -0.532 local terms energy: -74.758449 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -174.039988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.039988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.168431 (E_RNA) where: Base-Base interactions energy: -112.235 where: short stacking energy: -55.117 Base-Backbone interact. energy: -0.012 local terms energy: -61.921242 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -284.335936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.335936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.416193 (E_RNA) where: Base-Base interactions energy: -169.460 where: short stacking energy: -101.466 Base-Backbone interact. energy: -0.001 local terms energy: -114.955283 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -230.004993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.004993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.044757 (E_RNA) where: Base-Base interactions energy: -139.839 where: short stacking energy: -72.124 Base-Backbone interact. energy: -0.571 local terms energy: -91.635349 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -16.791 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -267.707717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.707717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.712950 (E_RNA) where: Base-Base interactions energy: -182.937 where: short stacking energy: -80.522 Base-Backbone interact. energy: -0.847 local terms energy: -83.928174 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -14.253 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: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -233.118823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.118823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.120196 (E_RNA) where: Base-Base interactions energy: -148.684 where: short stacking energy: -86.843 Base-Backbone interact. energy: -0.026 local terms energy: -84.409979 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -243.994777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.994777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.073816 (E_RNA) where: Base-Base interactions energy: -147.850 where: short stacking energy: -90.919 Base-Backbone interact. energy: 0.640 local terms energy: -96.862992 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -26.235 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: 387 Temperature: 1.150000 Total energy: -239.191768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.191768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.534126 (E_RNA) where: Base-Base interactions energy: -146.252 where: short stacking energy: -81.445 Base-Backbone interact. energy: -0.309 local terms energy: -92.972524 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -18.454 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: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -179.888447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.888447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.894710 (E_RNA) where: Base-Base interactions energy: -103.116 where: short stacking energy: -57.244 Base-Backbone interact. energy: 0.476 local terms energy: -77.254886 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -185.267377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.267377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.312802 (E_RNA) where: Base-Base interactions energy: -111.546 where: short stacking energy: -52.851 Base-Backbone interact. energy: -0.410 local terms energy: -73.357311 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -11.585 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: 387 Temperature: 1.300000 Total energy: -161.448819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.448819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.590615 (E_RNA) where: Base-Base interactions energy: -91.995 where: short stacking energy: -42.104 Base-Backbone interact. energy: 0.025 local terms energy: -69.621016 where: bonds (distance) C4'-P energy: -10.245 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -181.156161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.156161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.261811 (E_RNA) where: Base-Base interactions energy: -128.180 where: short stacking energy: -65.800 Base-Backbone interact. energy: 1.359 local terms energy: -56.440718 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -5.472 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -11.590 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -286.798667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.798667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.798667 (E_RNA) where: Base-Base interactions energy: -176.512 where: short stacking energy: -105.709 Base-Backbone interact. energy: -0.009 local terms energy: -110.277493 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -233.014285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.014285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.817863 (E_RNA) where: Base-Base interactions energy: -141.096 where: short stacking energy: -79.874 Base-Backbone interact. energy: -0.261 local terms energy: -93.460605 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -15.923 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: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -258.724001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.724001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.724531 (E_RNA) where: Base-Base interactions energy: -170.383 where: short stacking energy: -83.000 Base-Backbone interact. energy: -0.658 local terms energy: -87.684100 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -230.106108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.106108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.116917 (E_RNA) where: Base-Base interactions energy: -129.966 where: short stacking energy: -77.301 Base-Backbone interact. energy: 0.437 local terms energy: -100.587767 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -218.507285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.507285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.820290 (E_RNA) where: Base-Base interactions energy: -137.555 where: short stacking energy: -63.751 Base-Backbone interact. energy: -1.174 local terms energy: -80.091789 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -12.186 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: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -216.463144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.463144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.546931 (E_RNA) where: Base-Base interactions energy: -134.030 where: short stacking energy: -74.858 Base-Backbone interact. energy: -0.235 local terms energy: -82.281872 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -184.644749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.644749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.326144 (E_RNA) where: Base-Base interactions energy: -110.228 where: short stacking energy: -60.481 Base-Backbone interact. energy: -1.192 local terms energy: -73.906233 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -166.868356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.868356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.104538 (E_RNA) where: Base-Base interactions energy: -95.445 where: short stacking energy: -52.843 Base-Backbone interact. energy: -0.309 local terms energy: -71.350317 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -179.476066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.476066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.072712 (E_RNA) where: Base-Base interactions energy: -116.234 where: short stacking energy: -38.686 Base-Backbone interact. energy: 1.210 local terms energy: -67.049447 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -2.041 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -172.367911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.367911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.849466 (E_RNA) where: Base-Base interactions energy: -101.024 where: short stacking energy: -57.154 Base-Backbone interact. energy: -0.227 local terms energy: -74.598648 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -273.851119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.851119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.884581 (E_RNA) where: Base-Base interactions energy: -175.419 where: short stacking energy: -101.878 Base-Backbone interact. energy: -0.011 local terms energy: -98.454434 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -266.172684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.172684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.203554 (E_RNA) where: Base-Base interactions energy: -187.008 where: short stacking energy: -77.229 Base-Backbone interact. energy: -0.487 local terms energy: -78.709187 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -228.893293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.893293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.529921 (E_RNA) where: Base-Base interactions energy: -155.206 where: short stacking energy: -83.769 Base-Backbone interact. energy: -0.165 local terms energy: -76.158749 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -242.833077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.833077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.879636 (E_RNA) where: Base-Base interactions energy: -143.523 where: short stacking energy: -86.424 Base-Backbone interact. energy: -0.348 local terms energy: -99.008377 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -23.293 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: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -218.229786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.229786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.229786 (E_RNA) where: Base-Base interactions energy: -133.992 where: short stacking energy: -72.452 Base-Backbone interact. energy: -0.148 local terms energy: -84.089909 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -215.039830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.039830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.094766 (E_RNA) where: Base-Base interactions energy: -122.603 where: short stacking energy: -65.372 Base-Backbone interact. energy: -0.926 local terms energy: -93.565440 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -213.155739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.155739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.155739 (E_RNA) where: Base-Base interactions energy: -129.668 where: short stacking energy: -66.864 Base-Backbone interact. energy: 0.316 local terms energy: -83.803624 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -15.144 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: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -178.590960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.590960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.169104 (E_RNA) where: Base-Base interactions energy: -109.368 where: short stacking energy: -51.564 Base-Backbone interact. energy: -0.191 local terms energy: -70.610004 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -7.230 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: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -183.436246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.436246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.542963 (E_RNA) where: Base-Base interactions energy: -111.418 where: short stacking energy: -62.956 Base-Backbone interact. energy: -0.791 local terms energy: -71.333639 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -7.949 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -156.296094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.296094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.691348 (E_RNA) where: Base-Base interactions energy: -88.445 where: short stacking energy: -35.665 Base-Backbone interact. energy: -0.888 local terms energy: -68.358971 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -2.482 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -278.642349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.642349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.707993 (E_RNA) where: Base-Base interactions energy: -167.102 where: short stacking energy: -103.541 Base-Backbone interact. energy: -0.166 local terms energy: -111.440039 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -269.076554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.076554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.092184 (E_RNA) where: Base-Base interactions energy: -168.154 where: short stacking energy: -81.030 Base-Backbone interact. energy: -1.559 local terms energy: -99.378997 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -252.939859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.939859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.967121 (E_RNA) where: Base-Base interactions energy: -160.613 where: short stacking energy: -96.528 Base-Backbone interact. energy: -0.158 local terms energy: -92.195327 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -23.191 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: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -218.366527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.366527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.575960 (E_RNA) where: Base-Base interactions energy: -142.983 where: short stacking energy: -71.975 Base-Backbone interact. energy: -0.277 local terms energy: -77.315325 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -14.727 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: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -226.517650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.517650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.873666 (E_RNA) where: Base-Base interactions energy: -131.158 where: short stacking energy: -81.555 Base-Backbone interact. energy: -0.115 local terms energy: -96.600215 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -201.049291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.049291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.049291 (E_RNA) where: Base-Base interactions energy: -115.215 where: short stacking energy: -48.303 Base-Backbone interact. energy: -0.937 local terms energy: -84.897509 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -195.499340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.499340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.559412 (E_RNA) where: Base-Base interactions energy: -111.804 where: short stacking energy: -59.057 Base-Backbone interact. energy: -0.128 local terms energy: -83.627470 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -15.153 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: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -188.503108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.503108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.664938 (E_RNA) where: Base-Base interactions energy: -110.122 where: short stacking energy: -45.064 Base-Backbone interact. energy: -0.406 local terms energy: -78.136187 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -10.350 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: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -173.287311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.287311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.419432 (E_RNA) where: Base-Base interactions energy: -95.662 where: short stacking energy: -47.422 Base-Backbone interact. energy: -0.103 local terms energy: -79.654182 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -165.766033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.766033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.775662 (E_RNA) where: Base-Base interactions energy: -93.488 where: short stacking energy: -46.606 Base-Backbone interact. energy: -0.824 local terms energy: -71.463806 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -10.145 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -282.622391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.622391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.845777 (E_RNA) where: Base-Base interactions energy: -171.784 where: short stacking energy: -107.213 Base-Backbone interact. energy: -0.113 local terms energy: -110.948254 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -283.088531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.088531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.133603 (E_RNA) where: Base-Base interactions energy: -183.580 where: short stacking energy: -92.946 Base-Backbone interact. energy: 0.116 local terms energy: -99.669524 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -19.942 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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -266.729970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.729970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.810527 (E_RNA) where: Base-Base interactions energy: -158.494 where: short stacking energy: -81.470 Base-Backbone interact. energy: -0.092 local terms energy: -108.224720 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -21.830 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: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -256.029932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.029932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.047297 (E_RNA) where: Base-Base interactions energy: -156.865 where: short stacking energy: -84.379 Base-Backbone interact. energy: -0.053 local terms energy: -102.129320 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -213.876364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.876364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.868191 (E_RNA) where: Base-Base interactions energy: -130.818 where: short stacking energy: -60.695 Base-Backbone interact. energy: -1.115 local terms energy: -83.934911 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 1.992 (S_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: 391 Temperature: 1.150000 Total energy: -203.810443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.810443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.408096 (E_RNA) where: Base-Base interactions energy: -120.053 where: short stacking energy: -62.584 Base-Backbone interact. energy: 0.332 local terms energy: -86.687169 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 2.598 (S_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: 391 Temperature: 1.200000 Total energy: -192.254157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.254157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.258129 (E_RNA) where: Base-Base interactions energy: -106.133 where: short stacking energy: -59.882 Base-Backbone interact. energy: -0.059 local terms energy: -86.066242 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -6.974 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: 391 Temperature: 1.250000 Total energy: -166.158030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.158030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.246713 (E_RNA) where: Base-Base interactions energy: -102.427 where: short stacking energy: -45.987 Base-Backbone interact. energy: 0.440 local terms energy: -65.259790 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -180.890918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.890918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.031628 (E_RNA) where: Base-Base interactions energy: -106.310 where: short stacking energy: -47.407 Base-Backbone interact. energy: -0.329 local terms energy: -74.392384 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -162.352629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.352629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.483104 (E_RNA) where: Base-Base interactions energy: -86.799 where: short stacking energy: -46.295 Base-Backbone interact. energy: -0.048 local terms energy: -75.635636 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -299.526130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.526130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.526130 (E_RNA) where: Base-Base interactions energy: -193.699 where: short stacking energy: -103.209 Base-Backbone interact. energy: 0.721 local terms energy: -106.548215 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -275.768875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.768875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.768875 (E_RNA) where: Base-Base interactions energy: -181.409 where: short stacking energy: -82.174 Base-Backbone interact. energy: 0.255 local terms energy: -94.615508 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -18.167 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: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -271.941932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.941932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.087755 (E_RNA) where: Base-Base interactions energy: -172.150 where: short stacking energy: -94.947 Base-Backbone interact. energy: -0.581 local terms energy: -101.357252 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -233.784678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.784678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.784678 (E_RNA) where: Base-Base interactions energy: -148.501 where: short stacking energy: -67.940 Base-Backbone interact. energy: -0.099 local terms energy: -85.184821 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -208.744763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.744763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.885788 (E_RNA) where: Base-Base interactions energy: -119.713 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.234 local terms energy: -90.938509 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -14.422 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -201.400378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.400378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.599853 (E_RNA) where: Base-Base interactions energy: -116.275 where: short stacking energy: -61.974 Base-Backbone interact. energy: -0.172 local terms energy: -86.152862 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 1.199 (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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -182.528160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.528160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.610696 (E_RNA) where: Base-Base interactions energy: -109.952 where: short stacking energy: -54.615 Base-Backbone interact. energy: -0.387 local terms energy: -72.271510 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -2.482 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: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -172.790962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.790962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.008046 (E_RNA) where: Base-Base interactions energy: -109.176 where: short stacking energy: -54.685 Base-Backbone interact. energy: -0.455 local terms energy: -65.376500 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -6.549 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -172.492023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.492023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.563028 (E_RNA) where: Base-Base interactions energy: -100.530 where: short stacking energy: -39.282 Base-Backbone interact. energy: 2.199 local terms energy: -74.231748 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -1.827 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: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -176.110984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.110984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.121212 (E_RNA) where: Base-Base interactions energy: -101.602 where: short stacking energy: -39.245 Base-Backbone interact. energy: -0.725 local terms energy: -73.794220 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -3.113 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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -285.295341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.295341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.334780 (E_RNA) where: Base-Base interactions energy: -177.478 where: short stacking energy: -92.570 Base-Backbone interact. energy: -0.391 local terms energy: -107.466067 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -278.131231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.131231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.131753 (E_RNA) where: Base-Base interactions energy: -184.398 where: short stacking energy: -83.794 Base-Backbone interact. energy: -1.223 local terms energy: -92.510956 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -20.548 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: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -256.731734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.731734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.796705 (E_RNA) where: Base-Base interactions energy: -160.738 where: short stacking energy: -85.067 Base-Backbone interact. energy: -0.170 local terms energy: -98.888264 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 3.065 (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: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -234.003576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.003576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.028155 (E_RNA) where: Base-Base interactions energy: -139.897 where: short stacking energy: -75.731 Base-Backbone interact. energy: -1.080 local terms energy: -93.051554 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -196.319718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.319718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.390556 (E_RNA) where: Base-Base interactions energy: -107.358 where: short stacking energy: -63.582 Base-Backbone interact. energy: -0.295 local terms energy: -88.737186 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -16.466 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: 393 Temperature: 1.150000 Total energy: -223.972694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.972694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.119683 (E_RNA) where: Base-Base interactions energy: -139.672 where: short stacking energy: -68.884 Base-Backbone interact. energy: -0.075 local terms energy: -84.372413 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -16.573 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -207.205963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.205963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.689820 (E_RNA) where: Base-Base interactions energy: -142.897 where: short stacking energy: -71.885 Base-Backbone interact. energy: 0.428 local terms energy: -67.220891 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -10.698 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -191.312251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.312251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.312251 (E_RNA) where: Base-Base interactions energy: -116.897 where: short stacking energy: -52.885 Base-Backbone interact. energy: 0.360 local terms energy: -74.775250 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -9.477 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: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -166.865445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.865445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.367033 (E_RNA) where: Base-Base interactions energy: -89.405 where: short stacking energy: -44.607 Base-Backbone interact. energy: -0.140 local terms energy: -78.821421 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -174.772048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.772048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.198724 (E_RNA) where: Base-Base interactions energy: -104.572 where: short stacking energy: -44.397 Base-Backbone interact. energy: 1.038 local terms energy: -71.664270 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -300.640055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.640055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.640055 (E_RNA) where: Base-Base interactions energy: -199.024 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.495 local terms energy: -101.120684 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -20.381 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: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -277.794131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.794131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.076202 (E_RNA) where: Base-Base interactions energy: -168.310 where: short stacking energy: -102.165 Base-Backbone interact. energy: -0.090 local terms energy: -109.676380 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -248.350822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.350822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.679917 (E_RNA) where: Base-Base interactions energy: -158.529 where: short stacking energy: -86.775 Base-Backbone interact. energy: -0.089 local terms energy: -92.062195 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -238.544985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.544985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.625226 (E_RNA) where: Base-Base interactions energy: -147.234 where: short stacking energy: -84.667 Base-Backbone interact. energy: -0.094 local terms energy: -91.297700 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -17.977 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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -214.043239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.043239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.043239 (E_RNA) where: Base-Base interactions energy: -136.128 where: short stacking energy: -73.081 Base-Backbone interact. energy: 0.655 local terms energy: -78.570036 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -179.862442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.862442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.312060 (E_RNA) where: Base-Base interactions energy: -111.131 where: short stacking energy: -62.750 Base-Backbone interact. energy: 0.161 local terms energy: -71.341944 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -196.201138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.201138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.225628 (E_RNA) where: Base-Base interactions energy: -115.816 where: short stacking energy: -56.552 Base-Backbone interact. energy: -0.484 local terms energy: -80.926557 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -15.717 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: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -186.640072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.640072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.664752 (E_RNA) where: Base-Base interactions energy: -113.379 where: short stacking energy: -56.448 Base-Backbone interact. energy: -0.587 local terms energy: -72.699014 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -9.113 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: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -168.347965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.347965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.160518 (E_RNA) where: Base-Base interactions energy: -96.173 where: short stacking energy: -41.251 Base-Backbone interact. energy: -0.345 local terms energy: -74.642447 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 2.813 (S_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: 394 Temperature: 1.350000 Total energy: -163.865121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.865121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.990263 (E_RNA) where: Base-Base interactions energy: -97.583 where: short stacking energy: -31.169 Base-Backbone interact. energy: -0.792 local terms energy: -65.615700 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -3.944 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: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -294.402487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.402487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.443864 (E_RNA) where: Base-Base interactions energy: -199.066 where: short stacking energy: -94.105 Base-Backbone interact. energy: 0.915 local terms energy: -96.292172 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -243.761474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.761474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.390409 (E_RNA) where: Base-Base interactions energy: -144.844 where: short stacking energy: -79.092 Base-Backbone interact. energy: -0.316 local terms energy: -99.230687 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -276.008312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.008312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.008312 (E_RNA) where: Base-Base interactions energy: -174.071 where: short stacking energy: -103.818 Base-Backbone interact. energy: 0.469 local terms energy: -102.406454 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -225.934956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.934956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.954054 (E_RNA) where: Base-Base interactions energy: -134.748 where: short stacking energy: -77.227 Base-Backbone interact. energy: -0.174 local terms energy: -91.031535 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -215.309858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.309858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.309858 (E_RNA) where: Base-Base interactions energy: -129.126 where: short stacking energy: -63.742 Base-Backbone interact. energy: -0.714 local terms energy: -85.470179 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -11.424 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: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -191.023590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.023590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.813783 (E_RNA) where: Base-Base interactions energy: -113.362 where: short stacking energy: -49.062 Base-Backbone interact. energy: -0.462 local terms energy: -78.990029 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -6.403 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: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -175.717923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.717923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.774524 (E_RNA) where: Base-Base interactions energy: -97.440 where: short stacking energy: -58.857 Base-Backbone interact. energy: -0.166 local terms energy: -78.168590 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -14.932 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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -175.917423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.917423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.454742 (E_RNA) where: Base-Base interactions energy: -100.956 where: short stacking energy: -47.136 Base-Backbone interact. energy: -0.894 local terms energy: -76.605137 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -4.955 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: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -191.259669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.259669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.259669 (E_RNA) where: Base-Base interactions energy: -117.806 where: short stacking energy: -60.189 Base-Backbone interact. energy: -0.370 local terms energy: -73.083882 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -172.653266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.653266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.653266 (E_RNA) where: Base-Base interactions energy: -102.232 where: short stacking energy: -43.354 Base-Backbone interact. energy: -0.456 local terms energy: -69.964722 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -298.323354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.323354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.323354 (E_RNA) where: Base-Base interactions energy: -198.365 where: short stacking energy: -90.101 Base-Backbone interact. energy: 0.125 local terms energy: -100.083142 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -250.580658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.580658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.527083 (E_RNA) where: Base-Base interactions energy: -153.473 where: short stacking energy: -83.072 Base-Backbone interact. energy: -0.062 local terms energy: -98.991747 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -255.873212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.873212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.974804 (E_RNA) where: Base-Base interactions energy: -157.781 where: short stacking energy: -84.919 Base-Backbone interact. energy: -0.053 local terms energy: -98.141603 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -230.483994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.483994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.483994 (E_RNA) where: Base-Base interactions energy: -138.232 where: short stacking energy: -69.930 Base-Backbone interact. energy: -0.636 local terms energy: -91.616174 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -200.934874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.934874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.505208 (E_RNA) where: Base-Base interactions energy: -112.377 where: short stacking energy: -59.530 Base-Backbone interact. energy: -0.104 local terms energy: -90.024253 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -12.549 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: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -216.760566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.760566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.814828 (E_RNA) where: Base-Base interactions energy: -129.627 where: short stacking energy: -69.272 Base-Backbone interact. energy: -0.068 local terms energy: -87.120212 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -15.431 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -213.380415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.380415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.380415 (E_RNA) where: Base-Base interactions energy: -134.236 where: short stacking energy: -62.532 Base-Backbone interact. energy: -1.102 local terms energy: -78.042055 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -10.292 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: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -187.385239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.385239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.494934 (E_RNA) where: Base-Base interactions energy: -103.592 where: short stacking energy: -69.324 Base-Backbone interact. energy: -0.006 local terms energy: -83.896902 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -20.593 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: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -177.316945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.316945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.445224 (E_RNA) where: Base-Base interactions energy: -106.930 where: short stacking energy: -53.916 Base-Backbone interact. energy: -0.303 local terms energy: -70.212338 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -10.346 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: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -162.101591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.101591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.155507 (E_RNA) where: Base-Base interactions energy: -104.394 where: short stacking energy: -50.185 Base-Backbone interact. energy: -0.437 local terms energy: -57.324065 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -3.763 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: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -286.669739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.669739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.669739 (E_RNA) where: Base-Base interactions energy: -194.080 where: short stacking energy: -95.817 Base-Backbone interact. energy: -1.035 local terms energy: -91.555445 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -286.790235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.790235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.567112 (E_RNA) where: Base-Base interactions energy: -184.129 where: short stacking energy: -103.074 Base-Backbone interact. energy: -0.402 local terms energy: -104.036105 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -260.839870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.839870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.839870 (E_RNA) where: Base-Base interactions energy: -164.288 where: short stacking energy: -99.951 Base-Backbone interact. energy: -0.054 local terms energy: -96.497898 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -247.392786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.392786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.422961 (E_RNA) where: Base-Base interactions energy: -160.758 where: short stacking energy: -86.991 Base-Backbone interact. energy: -0.002 local terms energy: -86.662799 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -18.829 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: 397 Temperature: 1.100000 Total energy: -224.599930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.599930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.974863 (E_RNA) where: Base-Base interactions energy: -137.073 where: short stacking energy: -80.809 Base-Backbone interact. energy: -0.036 local terms energy: -88.865039 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -21.665 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: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -216.082141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.082141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.091958 (E_RNA) where: Base-Base interactions energy: -131.417 where: short stacking energy: -76.257 Base-Backbone interact. energy: -0.830 local terms energy: -83.844859 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -11.782 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: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -184.185920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.185920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.372622 (E_RNA) where: Base-Base interactions energy: -107.770 where: short stacking energy: -49.140 Base-Backbone interact. energy: -0.714 local terms energy: -75.888906 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -9.503 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: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -199.938182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.938182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.938182 (E_RNA) where: Base-Base interactions energy: -119.218 where: short stacking energy: -52.765 Base-Backbone interact. energy: -0.068 local terms energy: -80.652229 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -163.894300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.894300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.010557 (E_RNA) where: Base-Base interactions energy: -94.560 where: short stacking energy: -43.771 Base-Backbone interact. energy: -0.148 local terms energy: -69.302991 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -1.310 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: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -160.754690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.754690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.787281 (E_RNA) where: Base-Base interactions energy: -92.112 where: short stacking energy: -49.007 Base-Backbone interact. energy: -0.531 local terms energy: -68.143946 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -6.226 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: 398 Temperature: 0.900000 Total energy: -287.798173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.798173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.798173 (E_RNA) where: Base-Base interactions energy: -193.479 where: short stacking energy: -94.000 Base-Backbone interact. energy: -0.797 local terms energy: -93.522327 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -23.489 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: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -284.758754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.758754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.868497 (E_RNA) where: Base-Base interactions energy: -177.592 where: short stacking energy: -107.307 Base-Backbone interact. energy: -0.791 local terms energy: -109.485497 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -244.634882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.634882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.634882 (E_RNA) where: Base-Base interactions energy: -148.712 where: short stacking energy: -87.019 Base-Backbone interact. energy: -0.053 local terms energy: -95.869521 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -23.343 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: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -240.772753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.772753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.012915 (E_RNA) where: Base-Base interactions energy: -146.036 where: short stacking energy: -85.580 Base-Backbone interact. energy: 0.046 local terms energy: -95.023338 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -20.943 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -210.105875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.105875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.184187 (E_RNA) where: Base-Base interactions energy: -135.880 where: short stacking energy: -66.882 Base-Backbone interact. energy: 0.223 local terms energy: -76.526898 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -13.168 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -204.186295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.186295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.311247 (E_RNA) where: Base-Base interactions energy: -119.640 where: short stacking energy: -57.662 Base-Backbone interact. energy: -0.227 local terms energy: -86.444121 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 2.125 (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: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -213.440302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.440302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.452968 (E_RNA) where: Base-Base interactions energy: -122.737 where: short stacking energy: -59.005 Base-Backbone interact. energy: -0.119 local terms energy: -90.597467 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -18.428 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -199.593104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.593104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.593104 (E_RNA) where: Base-Base interactions energy: -117.999 where: short stacking energy: -55.440 Base-Backbone interact. energy: 0.005 local terms energy: -81.599383 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -169.000032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.000032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.259263 (E_RNA) where: Base-Base interactions energy: -96.814 where: short stacking energy: -59.337 Base-Backbone interact. energy: 0.345 local terms energy: -72.789980 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -170.597426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.597426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.903780 (E_RNA) where: Base-Base interactions energy: -92.637 where: short stacking energy: -36.923 Base-Backbone interact. energy: 0.498 local terms energy: -78.764584 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -5.799 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -292.453933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.453933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.456706 (E_RNA) where: Base-Base interactions energy: -191.932 where: short stacking energy: -88.495 Base-Backbone interact. energy: -0.806 local terms energy: -99.719202 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -271.632659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.632659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.706183 (E_RNA) where: Base-Base interactions energy: -164.881 where: short stacking energy: -100.834 Base-Backbone interact. energy: -0.015 local terms energy: -106.809926 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -273.731172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.731172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.540748 (E_RNA) where: Base-Base interactions energy: -185.260 where: short stacking energy: -93.405 Base-Backbone interact. energy: -0.340 local terms energy: -89.940091 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -207.773512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.773512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.665217 (E_RNA) where: Base-Base interactions energy: -129.796 where: short stacking energy: -68.872 Base-Backbone interact. energy: -0.446 local terms energy: -79.423970 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -207.088563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.088563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.133941 (E_RNA) where: Base-Base interactions energy: -116.728 where: short stacking energy: -63.401 Base-Backbone interact. energy: -0.922 local terms energy: -89.483892 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -10.200 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: 399 Temperature: 1.150000 Total energy: -220.771222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.771222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.853689 (E_RNA) where: Base-Base interactions energy: -143.092 where: short stacking energy: -67.478 Base-Backbone interact. energy: 0.740 local terms energy: -78.501551 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -187.296483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.296483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.331843 (E_RNA) where: Base-Base interactions energy: -108.899 where: short stacking energy: -60.797 Base-Backbone interact. energy: -0.133 local terms energy: -78.300364 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -174.229586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.229586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.233004 (E_RNA) where: Base-Base interactions energy: -99.344 where: short stacking energy: -48.784 Base-Backbone interact. energy: -0.431 local terms energy: -74.457928 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -7.989 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: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -176.134132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.134132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.150598 (E_RNA) where: Base-Base interactions energy: -100.829 where: short stacking energy: -47.495 Base-Backbone interact. energy: -1.161 local terms energy: -74.160804 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -7.658 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: 399 Temperature: 1.350000 Total energy: -173.986429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.986429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.060136 (E_RNA) where: Base-Base interactions energy: -95.407 where: short stacking energy: -48.633 Base-Backbone interact. energy: -0.095 local terms energy: -78.558631 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -272.153417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.153417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.410919 (E_RNA) where: Base-Base interactions energy: -171.079 where: short stacking energy: -98.329 Base-Backbone interact. energy: -0.135 local terms energy: -101.196640 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -26.622 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: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -272.380300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.380300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.475867 (E_RNA) where: Base-Base interactions energy: -183.748 where: short stacking energy: -89.090 Base-Backbone interact. energy: -0.218 local terms energy: -88.510011 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -20.376 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: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -263.320464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.320464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.240098 (E_RNA) where: Base-Base interactions energy: -174.104 where: short stacking energy: -89.683 Base-Backbone interact. energy: -0.155 local terms energy: -90.980967 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -224.823355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.823355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.606312 (E_RNA) where: Base-Base interactions energy: -136.474 where: short stacking energy: -73.325 Base-Backbone interact. energy: -0.423 local terms energy: -89.709314 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -234.473280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.473280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.473280 (E_RNA) where: Base-Base interactions energy: -148.834 where: short stacking energy: -75.972 Base-Backbone interact. energy: -0.345 local terms energy: -85.294160 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -206.368495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.368495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.744495 (E_RNA) where: Base-Base interactions energy: -123.110 where: short stacking energy: -66.276 Base-Backbone interact. energy: -0.551 local terms energy: -83.083998 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -14.833 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: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -194.706361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.706361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.905297 (E_RNA) where: Base-Base interactions energy: -101.270 where: short stacking energy: -52.123 Base-Backbone interact. energy: -0.277 local terms energy: -94.358288 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -177.357521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.357521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.365380 (E_RNA) where: Base-Base interactions energy: -99.335 where: short stacking energy: -53.473 Base-Backbone interact. energy: -0.299 local terms energy: -77.731616 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -175.172004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.172004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.078242 (E_RNA) where: Base-Base interactions energy: -94.540 where: short stacking energy: -49.782 Base-Backbone interact. energy: -0.499 local terms energy: -81.039978 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -14.093 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -162.775098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.775098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.859227 (E_RNA) where: Base-Base interactions energy: -99.233 where: short stacking energy: -48.804 Base-Backbone interact. energy: -0.209 local terms energy: -63.417939 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -275.938803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.938803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.026667 (E_RNA) where: Base-Base interactions energy: -167.942 where: short stacking energy: -102.516 Base-Backbone interact. energy: -0.002 local terms energy: -108.082690 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -26.877 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -259.335502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.335502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.309311 (E_RNA) where: Base-Base interactions energy: -165.609 where: short stacking energy: -88.710 Base-Backbone interact. energy: -0.201 local terms energy: -95.500101 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -13.993 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: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -262.316618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.316618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.340449 (E_RNA) where: Base-Base interactions energy: -174.093 where: short stacking energy: -73.831 Base-Backbone interact. energy: -0.189 local terms energy: -88.059096 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -223.923020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.923020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.896396 (E_RNA) where: Base-Base interactions energy: -145.066 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.755 local terms energy: -80.076163 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -18.080 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: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -244.578316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.578316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.699216 (E_RNA) where: Base-Base interactions energy: -150.078 where: short stacking energy: -83.891 Base-Backbone interact. energy: -0.049 local terms energy: -94.572205 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -197.334211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.334211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.181315 (E_RNA) where: Base-Base interactions energy: -124.548 where: short stacking energy: -75.605 Base-Backbone interact. energy: -0.465 local terms energy: -74.167752 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -8.383 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: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -190.708925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.708925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.708925 (E_RNA) where: Base-Base interactions energy: -108.324 where: short stacking energy: -57.066 Base-Backbone interact. energy: -0.016 local terms energy: -82.368823 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -11.412 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: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -173.386414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.386414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.399904 (E_RNA) where: Base-Base interactions energy: -108.179 where: short stacking energy: -47.588 Base-Backbone interact. energy: -0.494 local terms energy: -64.727045 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -3.519 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: 401 Temperature: 1.300000 Total energy: -187.063027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.063027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.096233 (E_RNA) where: Base-Base interactions energy: -116.844 where: short stacking energy: -67.373 Base-Backbone interact. energy: 0.501 local terms energy: -70.753248 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -11.837 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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -162.819979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.819979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.844153 (E_RNA) where: Base-Base interactions energy: -102.351 where: short stacking energy: -41.611 Base-Backbone interact. energy: 0.264 local terms energy: -60.757400 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: 2.304 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -270.893891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.893891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.387474 (E_RNA) where: Base-Base interactions energy: -180.777 where: short stacking energy: -81.094 Base-Backbone interact. energy: -0.293 local terms energy: -91.316959 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -265.745361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.745361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.873445 (E_RNA) where: Base-Base interactions energy: -164.425 where: short stacking energy: -98.711 Base-Backbone interact. energy: -0.044 local terms energy: -101.403965 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -241.389132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.389132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.652071 (E_RNA) where: Base-Base interactions energy: -143.696 where: short stacking energy: -85.514 Base-Backbone interact. energy: -0.782 local terms energy: -98.173645 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -21.792 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: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -265.764148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.764148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.764148 (E_RNA) where: Base-Base interactions energy: -176.530 where: short stacking energy: -80.171 Base-Backbone interact. energy: -0.227 local terms energy: -89.007443 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -239.147083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.147083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.207329 (E_RNA) where: Base-Base interactions energy: -145.349 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.265 local terms energy: -93.593709 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -21.215 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -205.630293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.630293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.567782 (E_RNA) where: Base-Base interactions energy: -119.878 where: short stacking energy: -56.352 Base-Backbone interact. energy: -0.445 local terms energy: -87.244475 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -195.691025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.691025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.742612 (E_RNA) where: Base-Base interactions energy: -116.513 where: short stacking energy: -57.982 Base-Backbone interact. energy: -0.141 local terms energy: -79.089031 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -178.696176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.696176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.871903 (E_RNA) where: Base-Base interactions energy: -103.033 where: short stacking energy: -55.656 Base-Backbone interact. energy: -0.194 local terms energy: -75.644626 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -5.956 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: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -187.203113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.203113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.203113 (E_RNA) where: Base-Base interactions energy: -107.461 where: short stacking energy: -54.426 Base-Backbone interact. energy: -0.005 local terms energy: -79.736304 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -15.334 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -171.156630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.156630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.226878 (E_RNA) where: Base-Base interactions energy: -113.722 where: short stacking energy: -46.878 Base-Backbone interact. energy: 0.045 local terms energy: -57.550134 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -4.211 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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -275.977055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.977055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.080032 (E_RNA) where: Base-Base interactions energy: -171.258 where: short stacking energy: -91.644 Base-Backbone interact. energy: 0.296 local terms energy: -107.117808 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -25.890 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: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -259.603344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.603344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.641040 (E_RNA) where: Base-Base interactions energy: -157.656 where: short stacking energy: -92.182 Base-Backbone interact. energy: -0.298 local terms energy: -101.686926 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -237.401275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.401275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.460217 (E_RNA) where: Base-Base interactions energy: -140.537 where: short stacking energy: -82.356 Base-Backbone interact. energy: -0.147 local terms energy: -98.776098 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -240.165713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.165713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.165713 (E_RNA) where: Base-Base interactions energy: -144.416 where: short stacking energy: -74.002 Base-Backbone interact. energy: -0.031 local terms energy: -95.718787 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -257.828976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.828976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.860935 (E_RNA) where: Base-Base interactions energy: -164.385 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.129 local terms energy: -93.347789 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -20.871 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: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -204.809226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.809226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.871688 (E_RNA) where: Base-Base interactions energy: -130.544 where: short stacking energy: -70.504 Base-Backbone interact. energy: 1.189 local terms energy: -75.516350 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -188.363588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.363588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.130816 (E_RNA) where: Base-Base interactions energy: -115.309 where: short stacking energy: -53.624 Base-Backbone interact. energy: -0.192 local terms energy: -75.630192 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -3.726 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -167.125809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.125809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.166616 (E_RNA) where: Base-Base interactions energy: -99.536 where: short stacking energy: -53.361 Base-Backbone interact. energy: -0.150 local terms energy: -67.480734 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -10.720 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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -161.486148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.486148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.603673 (E_RNA) where: Base-Base interactions energy: -85.701 where: short stacking energy: -41.922 Base-Backbone interact. energy: -0.181 local terms energy: -75.720877 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -9.797 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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -170.826590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.826590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.527532 (E_RNA) where: Base-Base interactions energy: -107.354 where: short stacking energy: -53.280 Base-Backbone interact. energy: -0.480 local terms energy: -64.693302 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -5.211 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -281.215711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.215711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.215711 (E_RNA) where: Base-Base interactions energy: -171.489 where: short stacking energy: -94.886 Base-Backbone interact. energy: -1.049 local terms energy: -108.677595 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -26.568 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: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -285.459165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.459165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.246709 (E_RNA) where: Base-Base interactions energy: -184.498 where: short stacking energy: -98.448 Base-Backbone interact. energy: -0.146 local terms energy: -102.603388 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -24.296 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: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -249.662550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.662550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.690400 (E_RNA) where: Base-Base interactions energy: -154.157 where: short stacking energy: -83.968 Base-Backbone interact. energy: -0.549 local terms energy: -94.984155 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -20.583 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: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -228.717734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.717734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.160106 (E_RNA) where: Base-Base interactions energy: -143.155 where: short stacking energy: -77.731 Base-Backbone interact. energy: -0.110 local terms energy: -87.895302 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -13.445 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -259.141980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.141980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.141980 (E_RNA) where: Base-Base interactions energy: -167.812 where: short stacking energy: -70.753 Base-Backbone interact. energy: -0.657 local terms energy: -90.672797 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -16.436 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: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -225.716337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.716337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.583802 (E_RNA) where: Base-Base interactions energy: -143.051 where: short stacking energy: -70.310 Base-Backbone interact. energy: -0.268 local terms energy: -83.265262 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -204.046513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.046513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.050472 (E_RNA) where: Base-Base interactions energy: -117.063 where: short stacking energy: -62.335 Base-Backbone interact. energy: -0.221 local terms energy: -86.766129 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -13.793 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: 404 Temperature: 1.250000 Total energy: -172.926533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.926533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.947236 (E_RNA) where: Base-Base interactions energy: -106.698 where: short stacking energy: -66.219 Base-Backbone interact. energy: -0.094 local terms energy: -66.154851 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -1.468 tors. eta vs tors. theta energy: -12.927 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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -183.193710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.193710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.196959 (E_RNA) where: Base-Base interactions energy: -107.803 where: short stacking energy: -59.962 Base-Backbone interact. energy: -1.053 local terms energy: -74.341241 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -162.752495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.752495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.774878 (E_RNA) where: Base-Base interactions energy: -85.466 where: short stacking energy: -44.411 Base-Backbone interact. energy: -0.096 local terms energy: -77.212388 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -280.812052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.812052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.812052 (E_RNA) where: Base-Base interactions energy: -179.686 where: short stacking energy: -94.082 Base-Backbone interact. energy: -1.629 local terms energy: -99.496723 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -284.751519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.751519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.042142 (E_RNA) where: Base-Base interactions energy: -182.289 where: short stacking energy: -91.436 Base-Backbone interact. energy: -0.475 local terms energy: -104.277516 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -248.220127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.220127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.352070 (E_RNA) where: Base-Base interactions energy: -151.320 where: short stacking energy: -93.179 Base-Backbone interact. energy: -0.011 local terms energy: -97.020318 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -22.787 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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -266.918872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.918872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.084219 (E_RNA) where: Base-Base interactions energy: -172.813 where: short stacking energy: -79.892 Base-Backbone interact. energy: -0.882 local terms energy: -93.388518 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -22.060 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: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -214.150404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.150404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.824780 (E_RNA) where: Base-Base interactions energy: -128.392 where: short stacking energy: -69.606 Base-Backbone interact. energy: -0.260 local terms energy: -87.172921 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -20.257 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. 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: -228.749455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.749455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.777196 (E_RNA) where: Base-Base interactions energy: -138.541 where: short stacking energy: -75.902 Base-Backbone interact. energy: -0.149 local terms energy: -90.087719 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -19.939 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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -208.463505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.463505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.745624 (E_RNA) where: Base-Base interactions energy: -134.553 where: short stacking energy: -74.243 Base-Backbone interact. energy: -0.051 local terms energy: -75.141609 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -17.162 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: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -173.565280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.565280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.575945 (E_RNA) where: Base-Base interactions energy: -96.921 where: short stacking energy: -44.137 Base-Backbone interact. energy: -0.899 local terms energy: -75.755357 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -169.919532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.919532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.956558 (E_RNA) where: Base-Base interactions energy: -103.382 where: short stacking energy: -60.074 Base-Backbone interact. energy: -0.277 local terms energy: -66.297766 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -12.929 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: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -159.083936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.083936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.104901 (E_RNA) where: Base-Base interactions energy: -93.388 where: short stacking energy: -55.498 Base-Backbone interact. energy: 0.723 local terms energy: -66.439278 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -8.823 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: 406 Temperature: 0.900000 Total energy: -311.706420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.706420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.363926 (E_RNA) where: Base-Base interactions energy: -203.607 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.030 local terms energy: -109.726846 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -267.262008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.262008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.295566 (E_RNA) where: Base-Base interactions energy: -175.395 where: short stacking energy: -81.961 Base-Backbone interact. energy: 0.274 local terms energy: -92.174518 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -17.886 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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -255.253433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.253433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.253433 (E_RNA) where: Base-Base interactions energy: -156.843 where: short stacking energy: -95.842 Base-Backbone interact. energy: -0.108 local terms energy: -98.302416 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -251.490819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.490819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.542943 (E_RNA) where: Base-Base interactions energy: -163.042 where: short stacking energy: -70.514 Base-Backbone interact. energy: -0.401 local terms energy: -88.099846 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -15.541 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: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -208.563905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.563905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.645475 (E_RNA) where: Base-Base interactions energy: -131.238 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.244 local terms energy: -77.162980 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -189.727994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.727994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.065985 (E_RNA) where: Base-Base interactions energy: -114.993 where: short stacking energy: -74.620 Base-Backbone interact. energy: -0.341 local terms energy: -75.732604 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -16.412 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: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -192.820156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.820156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.649171 (E_RNA) where: Base-Base interactions energy: -125.249 where: short stacking energy: -56.919 Base-Backbone interact. energy: -0.395 local terms energy: -69.005202 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -190.481830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.481830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.863722 (E_RNA) where: Base-Base interactions energy: -111.678 where: short stacking energy: -59.932 Base-Backbone interact. energy: -0.239 local terms energy: -78.946986 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -11.004 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -182.076898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.076898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.087763 (E_RNA) where: Base-Base interactions energy: -110.373 where: short stacking energy: -52.827 Base-Backbone interact. energy: 0.242 local terms energy: -73.957043 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -8.087 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: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -167.629732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.629732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.056346 (E_RNA) where: Base-Base interactions energy: -103.218 where: short stacking energy: -65.501 Base-Backbone interact. energy: -0.146 local terms energy: -64.691945 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -304.179027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.179027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.638515 (E_RNA) where: Base-Base interactions energy: -198.541 where: short stacking energy: -112.095 Base-Backbone interact. energy: 0.105 local terms energy: -108.201552 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -281.363080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.363080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.384876 (E_RNA) where: Base-Base interactions energy: -186.271 where: short stacking energy: -88.974 Base-Backbone interact. energy: 0.015 local terms energy: -95.128417 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -22.519 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: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -262.086207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.086207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.086207 (E_RNA) where: Base-Base interactions energy: -167.295 where: short stacking energy: -87.004 Base-Backbone interact. energy: -1.284 local terms energy: -93.507106 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -19.207 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: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -240.604207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.604207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.633911 (E_RNA) where: Base-Base interactions energy: -147.373 where: short stacking energy: -66.377 Base-Backbone interact. energy: -0.735 local terms energy: -92.526270 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -15.838 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -226.904534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.904534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.939615 (E_RNA) where: Base-Base interactions energy: -134.454 where: short stacking energy: -73.869 Base-Backbone interact. energy: -1.927 local terms energy: -90.558227 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -217.532992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.532992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.697247 (E_RNA) where: Base-Base interactions energy: -133.955 where: short stacking energy: -70.481 Base-Backbone interact. energy: -0.112 local terms energy: -85.630087 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -18.409 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: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -198.046458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.046458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.083590 (E_RNA) where: Base-Base interactions energy: -113.950 where: short stacking energy: -57.032 Base-Backbone interact. energy: -0.142 local terms energy: -83.991362 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -215.905225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.905225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.944615 (E_RNA) where: Base-Base interactions energy: -148.247 where: short stacking energy: -68.502 Base-Backbone interact. energy: 0.531 local terms energy: -68.227986 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -175.957876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.957876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.152339 (E_RNA) where: Base-Base interactions energy: -109.599 where: short stacking energy: -55.880 Base-Backbone interact. energy: -0.072 local terms energy: -69.481096 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -12.053 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -153.881020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.881020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.881020 (E_RNA) where: Base-Base interactions energy: -83.806 where: short stacking energy: -40.045 Base-Backbone interact. energy: -0.790 local terms energy: -69.284864 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -11.011 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -1.902 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -286.067247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.067247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.930336 (E_RNA) where: Base-Base interactions energy: -187.142 where: short stacking energy: -98.014 Base-Backbone interact. energy: -0.090 local terms energy: -100.699090 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -23.902 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: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -278.643974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.643974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.672015 (E_RNA) where: Base-Base interactions energy: -181.134 where: short stacking energy: -84.649 Base-Backbone interact. energy: -0.128 local terms energy: -97.409571 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -269.824364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.824364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.835496 (E_RNA) where: Base-Base interactions energy: -172.398 where: short stacking energy: -84.376 Base-Backbone interact. energy: -0.533 local terms energy: -96.904869 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -257.933288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.933288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.958248 (E_RNA) where: Base-Base interactions energy: -162.204 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.341 local terms energy: -95.413625 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -216.243092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.243092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.400936 (E_RNA) where: Base-Base interactions energy: -131.454 where: short stacking energy: -66.397 Base-Backbone interact. energy: -0.058 local terms energy: -84.888495 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -201.067649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.067649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.067649 (E_RNA) where: Base-Base interactions energy: -116.244 where: short stacking energy: -74.980 Base-Backbone interact. energy: -0.031 local terms energy: -84.792284 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -14.890 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: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -205.605707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.605707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.667952 (E_RNA) where: Base-Base interactions energy: -125.776 where: short stacking energy: -69.399 Base-Backbone interact. energy: -1.109 local terms energy: -78.783275 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -198.124705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.124705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.124705 (E_RNA) where: Base-Base interactions energy: -117.686 where: short stacking energy: -50.979 Base-Backbone interact. energy: -0.455 local terms energy: -79.984185 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -11.617 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: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -151.447244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.447244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.525604 (E_RNA) where: Base-Base interactions energy: -87.646 where: short stacking energy: -40.182 Base-Backbone interact. energy: -0.283 local terms energy: -63.595793 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -180.423612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.423612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.715072 (E_RNA) where: Base-Base interactions energy: -107.154 where: short stacking energy: -52.388 Base-Backbone interact. energy: -0.082 local terms energy: -75.479730 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -304.447282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.447282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.793053 (E_RNA) where: Base-Base interactions energy: -204.858 where: short stacking energy: -94.366 Base-Backbone interact. energy: -0.959 local terms energy: -100.975725 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -282.359279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.359279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.449373 (E_RNA) where: Base-Base interactions energy: -183.876 where: short stacking energy: -87.666 Base-Backbone interact. energy: 1.661 local terms energy: -100.234194 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -260.175571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.175571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.177205 (E_RNA) where: Base-Base interactions energy: -165.512 where: short stacking energy: -79.338 Base-Backbone interact. energy: -0.199 local terms energy: -94.467052 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -18.915 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -235.657607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.657607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.695848 (E_RNA) where: Base-Base interactions energy: -146.785 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.127 local terms energy: -88.783948 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -237.914208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.914208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.068579 (E_RNA) where: Base-Base interactions energy: -156.743 where: short stacking energy: -75.631 Base-Backbone interact. energy: 1.641 local terms energy: -82.967413 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -199.402006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.402006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.402006 (E_RNA) where: Base-Base interactions energy: -120.422 where: short stacking energy: -56.698 Base-Backbone interact. energy: 0.401 local terms energy: -79.380943 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -183.598436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.598436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.220366 (E_RNA) where: Base-Base interactions energy: -108.523 where: short stacking energy: -57.010 Base-Backbone interact. energy: -0.263 local terms energy: -75.434670 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -14.172 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: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -216.421326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.421326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.421326 (E_RNA) where: Base-Base interactions energy: -137.822 where: short stacking energy: -76.494 Base-Backbone interact. energy: -0.032 local terms energy: -78.567802 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -18.162 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: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -170.600136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.600136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.746861 (E_RNA) where: Base-Base interactions energy: -99.398 where: short stacking energy: -52.708 Base-Backbone interact. energy: -0.402 local terms energy: -70.947632 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -1.949 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -160.562290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.562290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.418163 (E_RNA) where: Base-Base interactions energy: -107.409 where: short stacking energy: -59.862 Base-Backbone interact. energy: -0.434 local terms energy: -54.574718 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -7.483 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -2.229 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -294.652235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.652235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.127626 (E_RNA) where: Base-Base interactions energy: -186.812 where: short stacking energy: -97.473 Base-Backbone interact. energy: -0.055 local terms energy: -109.260261 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -25.555 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: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -279.039431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.039431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.039431 (E_RNA) where: Base-Base interactions energy: -179.100 where: short stacking energy: -80.812 Base-Backbone interact. energy: -0.695 local terms energy: -99.244966 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -19.963 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: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -251.886983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.886983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.952928 (E_RNA) where: Base-Base interactions energy: -151.842 where: short stacking energy: -89.916 Base-Backbone interact. energy: -0.098 local terms energy: -100.013070 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -28.028 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -267.863941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.863941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.014647 (E_RNA) where: Base-Base interactions energy: -172.990 where: short stacking energy: -88.136 Base-Backbone interact. energy: -0.295 local terms energy: -94.729685 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -237.630725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.630725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.739761 (E_RNA) where: Base-Base interactions energy: -149.414 where: short stacking energy: -68.615 Base-Backbone interact. energy: -1.259 local terms energy: -88.066910 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -180.588443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.588443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.588443 (E_RNA) where: Base-Base interactions energy: -105.715 where: short stacking energy: -59.813 Base-Backbone interact. energy: -0.129 local terms energy: -74.743849 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -204.367658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.367658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.405989 (E_RNA) where: Base-Base interactions energy: -123.814 where: short stacking energy: -63.909 Base-Backbone interact. energy: -0.233 local terms energy: -80.359137 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -4.242 tors. eta vs tors. theta energy: -12.881 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: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -175.780096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.780096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.080780 (E_RNA) where: Base-Base interactions energy: -110.766 where: short stacking energy: -53.933 Base-Backbone interact. energy: -0.288 local terms energy: -67.026271 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -1.136 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -177.394373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.394373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.154106 (E_RNA) where: Base-Base interactions energy: -104.030 where: short stacking energy: -57.890 Base-Backbone interact. energy: -0.360 local terms energy: -74.764157 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -152.291685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.291685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.298532 (E_RNA) where: Base-Base interactions energy: -85.527 where: short stacking energy: -40.307 Base-Backbone interact. energy: 1.331 local terms energy: -68.102316 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: 0.169 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: 411 Temperature: 0.900000 Total energy: -285.742625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.742625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.940532 (E_RNA) where: Base-Base interactions energy: -176.551 where: short stacking energy: -97.199 Base-Backbone interact. energy: -0.171 local terms energy: -111.218731 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -255.702017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.702017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.914247 (E_RNA) where: Base-Base interactions energy: -157.795 where: short stacking energy: -89.725 Base-Backbone interact. energy: -0.125 local terms energy: -97.994282 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -22.559 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: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -273.768683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.768683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.789793 (E_RNA) where: Base-Base interactions energy: -183.225 where: short stacking energy: -87.589 Base-Backbone interact. energy: 1.113 local terms energy: -91.678533 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -259.549723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.549723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.552798 (E_RNA) where: Base-Base interactions energy: -173.185 where: short stacking energy: -63.318 Base-Backbone interact. energy: -0.187 local terms energy: -86.180893 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -12.623 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: 411 Temperature: 1.100000 Total energy: -225.812690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.812690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.861233 (E_RNA) where: Base-Base interactions energy: -145.097 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.200 local terms energy: -80.563645 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -205.997199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.997199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.997199 (E_RNA) where: Base-Base interactions energy: -128.943 where: short stacking energy: -61.967 Base-Backbone interact. energy: -0.297 local terms energy: -76.757332 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -13.413 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: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -179.053570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.053570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.088053 (E_RNA) where: Base-Base interactions energy: -101.460 where: short stacking energy: -59.235 Base-Backbone interact. energy: -0.399 local terms energy: -77.228802 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -10.773 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: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -188.741657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.741657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.964081 (E_RNA) where: Base-Base interactions energy: -120.649 where: short stacking energy: -63.923 Base-Backbone interact. energy: -0.049 local terms energy: -68.266032 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -11.009 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: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -173.660277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.660277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.689169 (E_RNA) where: Base-Base interactions energy: -97.013 where: short stacking energy: -53.969 Base-Backbone interact. energy: -0.318 local terms energy: -76.357857 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -161.243740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.243740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.243740 (E_RNA) where: Base-Base interactions energy: -90.200 where: short stacking energy: -37.953 Base-Backbone interact. energy: -0.193 local terms energy: -70.850948 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -11.141 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -3.850 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: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -286.897263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.897263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.128074 (E_RNA) where: Base-Base interactions energy: -188.613 where: short stacking energy: -97.294 Base-Backbone interact. energy: 0.954 local terms energy: -101.468331 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 2.231 (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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -248.576383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.576383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.581042 (E_RNA) where: Base-Base interactions energy: -155.852 where: short stacking energy: -87.428 Base-Backbone interact. energy: -0.206 local terms energy: -92.522783 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -269.878387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.878387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.939765 (E_RNA) where: Base-Base interactions energy: -171.202 where: short stacking energy: -77.535 Base-Backbone interact. energy: -0.226 local terms energy: -98.512243 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -16.097 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: 412 Temperature: 1.050000 Total energy: -263.809207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.809207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.006883 (E_RNA) where: Base-Base interactions energy: -162.923 where: short stacking energy: -74.860 Base-Backbone interact. energy: -0.309 local terms energy: -100.774815 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -230.996494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.996494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.996494 (E_RNA) where: Base-Base interactions energy: -146.251 where: short stacking energy: -81.559 Base-Backbone interact. energy: -0.387 local terms energy: -84.358037 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -209.175010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.175010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.281410 (E_RNA) where: Base-Base interactions energy: -130.124 where: short stacking energy: -56.657 Base-Backbone interact. energy: -0.532 local terms energy: -78.625370 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -7.360 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -192.898828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.898828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.929668 (E_RNA) where: Base-Base interactions energy: -113.613 where: short stacking energy: -65.885 Base-Backbone interact. energy: -0.085 local terms energy: -79.231877 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -161.711371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.711371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.998550 (E_RNA) where: Base-Base interactions energy: -89.424 where: short stacking energy: -48.575 Base-Backbone interact. energy: -0.037 local terms energy: -72.537824 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -166.626300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.626300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.685769 (E_RNA) where: Base-Base interactions energy: -98.121 where: short stacking energy: -51.545 Base-Backbone interact. energy: -0.329 local terms energy: -68.235791 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -8.402 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: 412 Temperature: 1.350000 Total energy: -187.259799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.259799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.259799 (E_RNA) where: Base-Base interactions energy: -114.989 where: short stacking energy: -53.274 Base-Backbone interact. energy: -0.071 local terms energy: -72.199150 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -10.545 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: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -288.276366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.276366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.503854 (E_RNA) where: Base-Base interactions energy: -184.360 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.156 local terms energy: -105.988001 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -286.475984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.475984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.475984 (E_RNA) where: Base-Base interactions energy: -193.116 where: short stacking energy: -91.155 Base-Backbone interact. energy: -0.110 local terms energy: -93.249757 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -248.333757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.333757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.333757 (E_RNA) where: Base-Base interactions energy: -150.360 where: short stacking energy: -79.139 Base-Backbone interact. energy: -0.514 local terms energy: -97.459819 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -256.816035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.816035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.832905 (E_RNA) where: Base-Base interactions energy: -162.793 where: short stacking energy: -77.986 Base-Backbone interact. energy: -0.214 local terms energy: -93.825947 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -22.491 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: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -211.338614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.338614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.377330 (E_RNA) where: Base-Base interactions energy: -133.339 where: short stacking energy: -65.425 Base-Backbone interact. energy: -0.261 local terms energy: -77.776529 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -14.996 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: 413 Temperature: 1.150000 Total energy: -225.132834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.132834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.173543 (E_RNA) where: Base-Base interactions energy: -128.912 where: short stacking energy: -71.999 Base-Backbone interact. energy: 0.680 local terms energy: -96.941553 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -19.673 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: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -193.374800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.374800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.443668 (E_RNA) where: Base-Base interactions energy: -118.108 where: short stacking energy: -69.825 Base-Backbone interact. energy: -0.179 local terms energy: -75.156132 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -179.442628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.442628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.658826 (E_RNA) where: Base-Base interactions energy: -109.198 where: short stacking energy: -49.146 Base-Backbone interact. energy: -0.199 local terms energy: -70.261888 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -163.902193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.902193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.023112 (E_RNA) where: Base-Base interactions energy: -100.068 where: short stacking energy: -54.977 Base-Backbone interact. energy: 0.396 local terms energy: -64.351561 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -0.748 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -194.053856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.053856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.109082 (E_RNA) where: Base-Base interactions energy: -118.143 where: short stacking energy: -75.560 Base-Backbone interact. energy: -0.342 local terms energy: -75.624602 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -17.693 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: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -276.328766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.328766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.333958 (E_RNA) where: Base-Base interactions energy: -179.362 where: short stacking energy: -85.469 Base-Backbone interact. energy: -0.310 local terms energy: -96.662026 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -21.416 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: 414 Temperature: 0.950000 Total energy: -276.664816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.664816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.210673 (E_RNA) where: Base-Base interactions energy: -179.665 where: short stacking energy: -88.679 Base-Backbone interact. energy: -0.711 local terms energy: -98.834072 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -252.362275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.362275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.382590 (E_RNA) where: Base-Base interactions energy: -159.466 where: short stacking energy: -81.582 Base-Backbone interact. energy: -0.214 local terms energy: -92.703183 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -19.798 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -242.563413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.563413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.568940 (E_RNA) where: Base-Base interactions energy: -150.978 where: short stacking energy: -85.759 Base-Backbone interact. energy: -0.173 local terms energy: -91.417411 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -20.065 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: 414 Temperature: 1.100000 Total energy: -243.130460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.130460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.130460 (E_RNA) where: Base-Base interactions energy: -147.626 where: short stacking energy: -83.340 Base-Backbone interact. energy: -1.155 local terms energy: -94.350100 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -20.001 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -214.052077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.052077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.121781 (E_RNA) where: Base-Base interactions energy: -128.152 where: short stacking energy: -73.659 Base-Backbone interact. energy: 0.656 local terms energy: -86.625649 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -17.595 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: 414 Temperature: 1.200000 Total energy: -194.856530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.856530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.304924 (E_RNA) where: Base-Base interactions energy: -120.183 where: short stacking energy: -59.738 Base-Backbone interact. energy: -0.244 local terms energy: -75.878250 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -5.814 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -197.705674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.705674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.812504 (E_RNA) where: Base-Base interactions energy: -123.800 where: short stacking energy: -61.574 Base-Backbone interact. energy: -0.230 local terms energy: -73.782338 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -12.164 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: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -177.281913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.281913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.462974 (E_RNA) where: Base-Base interactions energy: -107.374 where: short stacking energy: -50.737 Base-Backbone interact. energy: -0.756 local terms energy: -69.333289 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -156.725302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.725302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.777290 (E_RNA) where: Base-Base interactions energy: -79.379 where: short stacking energy: -35.911 Base-Backbone interact. energy: -0.216 local terms energy: -77.182580 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -277.333564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.333564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.336648 (E_RNA) where: Base-Base interactions energy: -176.783 where: short stacking energy: -87.160 Base-Backbone interact. energy: -0.224 local terms energy: -100.329810 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -270.040004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.040004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.007399 (E_RNA) where: Base-Base interactions energy: -174.649 where: short stacking energy: -91.246 Base-Backbone interact. energy: -0.095 local terms energy: -97.263715 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -255.158641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.158641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.158641 (E_RNA) where: Base-Base interactions energy: -158.760 where: short stacking energy: -76.845 Base-Backbone interact. energy: -0.521 local terms energy: -95.877121 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -264.303410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.303410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.485115 (E_RNA) where: Base-Base interactions energy: -159.455 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.532 local terms energy: -104.498605 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -25.604 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: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -234.820614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.820614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.831784 (E_RNA) where: Base-Base interactions energy: -148.170 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.678 local terms energy: -85.983903 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -17.747 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: 415 Temperature: 1.150000 Total energy: -219.994504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.994504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.040077 (E_RNA) where: Base-Base interactions energy: -126.013 where: short stacking energy: -71.008 Base-Backbone interact. energy: -0.014 local terms energy: -94.013642 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -170.016569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.016569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.001757 (E_RNA) where: Base-Base interactions energy: -99.810 where: short stacking energy: -47.311 Base-Backbone interact. energy: -1.090 local terms energy: -70.101918 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -195.086655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.086655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.108110 (E_RNA) where: Base-Base interactions energy: -112.108 where: short stacking energy: -64.320 Base-Backbone interact. energy: -0.252 local terms energy: -82.748077 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -13.945 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: 415 Temperature: 1.300000 Total energy: -188.206824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.206824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.232206 (E_RNA) where: Base-Base interactions energy: -113.810 where: short stacking energy: -50.602 Base-Backbone interact. energy: -0.278 local terms energy: -74.143944 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -5.981 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: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -165.364624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.364624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.158024 (E_RNA) where: Base-Base interactions energy: -109.023 where: short stacking energy: -55.458 Base-Backbone interact. energy: -0.285 local terms energy: -57.849907 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -6.210 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -270.124428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.124428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.105006 (E_RNA) where: Base-Base interactions energy: -162.894 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.007 local terms energy: -109.204259 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -25.282 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: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -293.289718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.289718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.315487 (E_RNA) where: Base-Base interactions energy: -192.669 where: short stacking energy: -92.392 Base-Backbone interact. energy: -0.446 local terms energy: -100.199967 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -276.221187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.221187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.221997 (E_RNA) where: Base-Base interactions energy: -177.623 where: short stacking energy: -97.871 Base-Backbone interact. energy: 1.556 local terms energy: -100.154903 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -25.236 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -244.684741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.684741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.684741 (E_RNA) where: Base-Base interactions energy: -159.823 where: short stacking energy: -85.000 Base-Backbone interact. energy: -0.405 local terms energy: -84.457032 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -210.577830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.577830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.028991 (E_RNA) where: Base-Base interactions energy: -128.944 where: short stacking energy: -73.069 Base-Backbone interact. energy: -0.105 local terms energy: -81.980259 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -12.460 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: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -213.413308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.413308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.413308 (E_RNA) where: Base-Base interactions energy: -119.971 where: short stacking energy: -72.061 Base-Backbone interact. energy: -0.541 local terms energy: -92.901813 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -183.192762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.192762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.918232 (E_RNA) where: Base-Base interactions energy: -102.211 where: short stacking energy: -54.624 Base-Backbone interact. energy: -0.148 local terms energy: -82.559674 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -184.255083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.255083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.255083 (E_RNA) where: Base-Base interactions energy: -93.336 where: short stacking energy: -52.323 Base-Backbone interact. energy: -0.150 local terms energy: -90.769125 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -11.831 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: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -190.991025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.991025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.000119 (E_RNA) where: Base-Base interactions energy: -114.864 where: short stacking energy: -57.581 Base-Backbone interact. energy: 2.162 local terms energy: -78.298570 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -11.765 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: 416 Temperature: 1.350000 Total energy: -171.497368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.497368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.597295 (E_RNA) where: Base-Base interactions energy: -103.926 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.152 local terms energy: -67.518964 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -12.745 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: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -278.335098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.335098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.686800 (E_RNA) where: Base-Base interactions energy: -180.711 where: short stacking energy: -90.466 Base-Backbone interact. energy: -0.156 local terms energy: -99.819819 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 2.352 (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: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -291.489926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.489926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.489926 (E_RNA) where: Base-Base interactions energy: -183.335 where: short stacking energy: -93.050 Base-Backbone interact. energy: -0.360 local terms energy: -107.795279 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -23.323 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: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -269.858813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.858813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.910939 (E_RNA) where: Base-Base interactions energy: -169.760 where: short stacking energy: -91.175 Base-Backbone interact. energy: -0.002 local terms energy: -100.148851 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -27.742 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -251.169605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.169605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.191386 (E_RNA) where: Base-Base interactions energy: -156.943 where: short stacking energy: -89.080 Base-Backbone interact. energy: -0.943 local terms energy: -93.305566 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -20.085 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: 417 Temperature: 1.100000 Total energy: -209.518711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.518711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.615797 (E_RNA) where: Base-Base interactions energy: -125.557 where: short stacking energy: -79.140 Base-Backbone interact. energy: 0.591 local terms energy: -84.649857 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -195.713694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.713694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.027750 (E_RNA) where: Base-Base interactions energy: -119.495 where: short stacking energy: -55.505 Base-Backbone interact. energy: -0.182 local terms energy: -78.350384 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -5.655 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -197.864556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.864556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.864556 (E_RNA) where: Base-Base interactions energy: -116.541 where: short stacking energy: -49.544 Base-Backbone interact. energy: -1.147 local terms energy: -80.177089 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -212.623470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.623470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.623470 (E_RNA) where: Base-Base interactions energy: -133.374 where: short stacking energy: -72.014 Base-Backbone interact. energy: -0.071 local terms energy: -79.178184 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -190.282015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.282015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.218225 (E_RNA) where: Base-Base interactions energy: -113.028 where: short stacking energy: -69.076 Base-Backbone interact. energy: -0.563 local terms energy: -78.627742 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -161.568940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.568940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.585672 (E_RNA) where: Base-Base interactions energy: -94.135 where: short stacking energy: -48.366 Base-Backbone interact. energy: -0.260 local terms energy: -67.190603 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -2.713 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: 418 Temperature: 0.900000 Total energy: -285.499537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.499537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.499537 (E_RNA) where: Base-Base interactions energy: -186.414 where: short stacking energy: -87.483 Base-Backbone interact. energy: -0.868 local terms energy: -98.217462 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -273.393051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.393051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.799545 (E_RNA) where: Base-Base interactions energy: -172.252 where: short stacking energy: -84.935 Base-Backbone interact. energy: -1.261 local terms energy: -102.286988 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -24.531 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: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -268.943394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.943394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.975886 (E_RNA) where: Base-Base interactions energy: -161.991 where: short stacking energy: -97.606 Base-Backbone interact. energy: -0.052 local terms energy: -106.932763 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -210.268383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.268383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.308984 (E_RNA) where: Base-Base interactions energy: -128.967 where: short stacking energy: -67.472 Base-Backbone interact. energy: -0.199 local terms energy: -81.143702 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -11.552 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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -206.284350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.284350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.398595 (E_RNA) where: Base-Base interactions energy: -124.012 where: short stacking energy: -61.656 Base-Backbone interact. energy: -0.721 local terms energy: -83.665772 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -11.593 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: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -188.073660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.073660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.104549 (E_RNA) where: Base-Base interactions energy: -117.119 where: short stacking energy: -71.656 Base-Backbone interact. energy: 0.753 local terms energy: -71.738478 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -11.195 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -10.752 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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -191.675380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.675380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.988186 (E_RNA) where: Base-Base interactions energy: -113.125 where: short stacking energy: -50.015 Base-Backbone interact. energy: -1.256 local terms energy: -77.606707 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -199.054595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.054595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.054595 (E_RNA) where: Base-Base interactions energy: -122.023 where: short stacking energy: -60.034 Base-Backbone interact. energy: -0.739 local terms energy: -76.292897 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -166.632745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.632745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.848508 (E_RNA) where: Base-Base interactions energy: -102.099 where: short stacking energy: -51.490 Base-Backbone interact. energy: -0.402 local terms energy: -66.347518 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -6.827 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -179.274892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.274892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.046783 (E_RNA) where: Base-Base interactions energy: -111.696 where: short stacking energy: -59.383 Base-Backbone interact. energy: -0.416 local terms energy: -68.934788 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -8.524 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: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -292.505175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.505175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.544081 (E_RNA) where: Base-Base interactions energy: -193.561 where: short stacking energy: -90.645 Base-Backbone interact. energy: -1.253 local terms energy: -97.729359 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -293.382790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.382790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.548110 (E_RNA) where: Base-Base interactions energy: -191.611 where: short stacking energy: -102.802 Base-Backbone interact. energy: -0.101 local terms energy: -103.836195 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -24.203 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: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -282.532138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.532138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.532138 (E_RNA) where: Base-Base interactions energy: -173.446 where: short stacking energy: -96.938 Base-Backbone interact. energy: 0.796 local terms energy: -109.881945 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -28.256 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: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -212.161057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.161057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.720528 (E_RNA) where: Base-Base interactions energy: -126.781 where: short stacking energy: -61.744 Base-Backbone interact. energy: 0.215 local terms energy: -87.154624 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -11.765 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: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -203.787800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.787800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.863313 (E_RNA) where: Base-Base interactions energy: -111.693 where: short stacking energy: -51.926 Base-Backbone interact. energy: -0.590 local terms energy: -91.579654 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -9.191 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: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -186.784296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.784296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.566840 (E_RNA) where: Base-Base interactions energy: -113.795 where: short stacking energy: -62.496 Base-Backbone interact. energy: -0.508 local terms energy: -74.264167 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -9.719 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -212.275303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.275303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.333262 (E_RNA) where: Base-Base interactions energy: -128.594 where: short stacking energy: -66.759 Base-Backbone interact. energy: -0.536 local terms energy: -83.203282 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -15.528 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: 419 Temperature: 1.250000 Total energy: -187.065860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.065860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.950370 (E_RNA) where: Base-Base interactions energy: -117.326 where: short stacking energy: -64.532 Base-Backbone interact. energy: 1.190 local terms energy: -72.815070 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -13.300 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: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -170.716918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.716918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.717808 (E_RNA) where: Base-Base interactions energy: -99.311 where: short stacking energy: -45.529 Base-Backbone interact. energy: -0.376 local terms energy: -71.030680 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -7.249 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: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -157.074126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.074126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.254190 (E_RNA) where: Base-Base interactions energy: -88.954 where: short stacking energy: -47.964 Base-Backbone interact. energy: -0.604 local terms energy: -67.696512 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -293.489059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.489059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.527727 (E_RNA) where: Base-Base interactions energy: -193.736 where: short stacking energy: -99.614 Base-Backbone interact. energy: -0.280 local terms energy: -99.511790 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -283.845540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.845540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.407888 (E_RNA) where: Base-Base interactions energy: -181.241 where: short stacking energy: -93.924 Base-Backbone interact. energy: -0.368 local terms energy: -103.798343 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -23.842 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: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -269.623444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.623444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.721613 (E_RNA) where: Base-Base interactions energy: -168.002 where: short stacking energy: -96.403 Base-Backbone interact. energy: -0.163 local terms energy: -101.556671 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -26.389 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -227.574070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.574070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.054816 (E_RNA) where: Base-Base interactions energy: -127.766 where: short stacking energy: -84.593 Base-Backbone interact. energy: -0.150 local terms energy: -101.138871 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -205.620098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.620098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.295589 (E_RNA) where: Base-Base interactions energy: -135.410 where: short stacking energy: -72.425 Base-Backbone interact. energy: -0.735 local terms energy: -71.150876 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -14.553 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -229.678384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.678384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.796553 (E_RNA) where: Base-Base interactions energy: -135.463 where: short stacking energy: -77.058 Base-Backbone interact. energy: -1.001 local terms energy: -93.332825 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -224.100931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.100931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.102973 (E_RNA) where: Base-Base interactions energy: -141.821 where: short stacking energy: -65.266 Base-Backbone interact. energy: -0.304 local terms energy: -81.978585 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -18.569 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: 420 Temperature: 1.250000 Total energy: -195.751355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.751355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.478016 (E_RNA) where: Base-Base interactions energy: -109.489 where: short stacking energy: -63.164 Base-Backbone interact. energy: 1.156 local terms energy: -90.145023 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 2.727 (S_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: 420 Temperature: 1.300000 Total energy: -167.034322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.034322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.156428 (E_RNA) where: Base-Base interactions energy: -95.494 where: short stacking energy: -51.111 Base-Backbone interact. energy: -0.095 local terms energy: -71.568182 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -12.070 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: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -177.268088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.268088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.969445 (E_RNA) where: Base-Base interactions energy: -110.758 where: short stacking energy: -58.524 Base-Backbone interact. energy: 1.130 local terms energy: -70.341690 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: 1.255 tors. eta vs tors. theta energy: -9.860 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -290.012192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.012192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.012192 (E_RNA) where: Base-Base interactions energy: -187.246 where: short stacking energy: -94.405 Base-Backbone interact. energy: -0.312 local terms energy: -102.454669 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -22.286 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -290.365872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.365872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.224825 (E_RNA) where: Base-Base interactions energy: -184.067 where: short stacking energy: -94.696 Base-Backbone interact. energy: -0.178 local terms energy: -107.979988 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -28.913 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: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -249.357560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.357560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.357560 (E_RNA) where: Base-Base interactions energy: -150.750 where: short stacking energy: -81.380 Base-Backbone interact. energy: -1.342 local terms energy: -97.265605 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -23.263 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -235.856305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.856305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.074187 (E_RNA) where: Base-Base interactions energy: -140.303 where: short stacking energy: -79.974 Base-Backbone interact. energy: -0.023 local terms energy: -95.748994 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -198.640551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.640551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.392085 (E_RNA) where: Base-Base interactions energy: -114.880 where: short stacking energy: -63.774 Base-Backbone interact. energy: -0.091 local terms energy: -85.421007 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -9.423 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -216.090219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.090219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.281512 (E_RNA) where: Base-Base interactions energy: -137.242 where: short stacking energy: -66.141 Base-Backbone interact. energy: 0.023 local terms energy: -79.062467 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -20.412 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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -210.352625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.352625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.362632 (E_RNA) where: Base-Base interactions energy: -120.441 where: short stacking energy: -66.094 Base-Backbone interact. energy: -0.112 local terms energy: -89.809739 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -19.963 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -188.315656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.315656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.315656 (E_RNA) where: Base-Base interactions energy: -107.765 where: short stacking energy: -61.534 Base-Backbone interact. energy: -0.032 local terms energy: -80.518809 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -8.646 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -14.437 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: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -161.566258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.566258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.614938 (E_RNA) where: Base-Base interactions energy: -86.252 where: short stacking energy: -39.040 Base-Backbone interact. energy: -0.768 local terms energy: -74.594306 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -5.428 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: 421 Temperature: 1.350000 Total energy: -177.628749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.628749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.644104 (E_RNA) where: Base-Base interactions energy: -103.760 where: short stacking energy: -59.307 Base-Backbone interact. energy: -0.704 local terms energy: -73.180705 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -12.127 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: 422 Temperature: 0.900000 Total energy: -292.583153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.583153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.611685 (E_RNA) where: Base-Base interactions energy: -184.519 where: short stacking energy: -107.593 Base-Backbone interact. energy: 0.077 local terms energy: -110.169234 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -282.927028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.927028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.941993 (E_RNA) where: Base-Base interactions energy: -188.590 where: short stacking energy: -104.178 Base-Backbone interact. energy: -0.624 local terms energy: -93.727562 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -25.626 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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -241.109351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.109351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.165269 (E_RNA) where: Base-Base interactions energy: -143.413 where: short stacking energy: -86.072 Base-Backbone interact. energy: -0.008 local terms energy: -97.743871 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -24.066 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -245.372394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.372394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.461993 (E_RNA) where: Base-Base interactions energy: -144.533 where: short stacking energy: -78.709 Base-Backbone interact. energy: -0.151 local terms energy: -100.777749 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -20.672 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -234.767401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.767401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.789631 (E_RNA) where: Base-Base interactions energy: -146.865 where: short stacking energy: -76.340 Base-Backbone interact. energy: -0.758 local terms energy: -87.166995 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -19.300 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: 422 Temperature: 1.150000 Total energy: -202.368666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.368666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.473000 (E_RNA) where: Base-Base interactions energy: -119.852 where: short stacking energy: -61.287 Base-Backbone interact. energy: 0.145 local terms energy: -82.766470 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -12.019 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: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -183.200868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.200868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.317099 (E_RNA) where: Base-Base interactions energy: -97.902 where: short stacking energy: -54.206 Base-Backbone interact. energy: -1.625 local terms energy: -83.790146 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -171.501073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.501073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.555360 (E_RNA) where: Base-Base interactions energy: -99.295 where: short stacking energy: -40.789 Base-Backbone interact. energy: -0.459 local terms energy: -71.801638 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -6.890 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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -177.153209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.153209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.153209 (E_RNA) where: Base-Base interactions energy: -110.343 where: short stacking energy: -44.821 Base-Backbone interact. energy: 0.333 local terms energy: -67.142684 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -158.933047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.933047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.162946 (E_RNA) where: Base-Base interactions energy: -86.819 where: short stacking energy: -35.353 Base-Backbone interact. energy: 0.083 local terms energy: -72.427258 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -5.024 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -301.040166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.040166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.426072 (E_RNA) where: Base-Base interactions energy: -191.890 where: short stacking energy: -112.589 Base-Backbone interact. energy: -0.003 local terms energy: -111.533046 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 2.386 (S_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: 423 Temperature: 0.950000 Total energy: -263.100631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.100631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.134679 (E_RNA) where: Base-Base interactions energy: -166.272 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.163 local terms energy: -96.699894 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -270.769511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.769511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.787283 (E_RNA) where: Base-Base interactions energy: -182.228 where: short stacking energy: -85.502 Base-Backbone interact. energy: -0.469 local terms energy: -88.090556 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -242.736683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.736683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.736683 (E_RNA) where: Base-Base interactions energy: -143.921 where: short stacking energy: -81.396 Base-Backbone interact. energy: -0.212 local terms energy: -98.603066 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -229.254186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.254186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.254186 (E_RNA) where: Base-Base interactions energy: -133.434 where: short stacking energy: -62.587 Base-Backbone interact. energy: -0.076 local terms energy: -95.744722 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -19.333 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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -179.249886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.249886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.320383 (E_RNA) where: Base-Base interactions energy: -99.274 where: short stacking energy: -52.450 Base-Backbone interact. energy: 0.840 local terms energy: -80.886442 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -8.731 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: 423 Temperature: 1.200000 Total energy: -196.060777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.060777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.060777 (E_RNA) where: Base-Base interactions energy: -109.259 where: short stacking energy: -52.838 Base-Backbone interact. energy: -0.130 local terms energy: -86.672084 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -209.523007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.523007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.578677 (E_RNA) where: Base-Base interactions energy: -128.580 where: short stacking energy: -67.435 Base-Backbone interact. energy: -0.247 local terms energy: -80.751720 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -182.063123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.063123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.491733 (E_RNA) where: Base-Base interactions energy: -106.230 where: short stacking energy: -48.816 Base-Backbone interact. energy: -0.450 local terms energy: -77.811333 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -181.835596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.835596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.835596 (E_RNA) where: Base-Base interactions energy: -123.450 where: short stacking energy: -65.933 Base-Backbone interact. energy: 0.850 local terms energy: -59.235294 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -7.089 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -9.296 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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -294.985471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.985471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.392327 (E_RNA) where: Base-Base interactions energy: -187.142 where: short stacking energy: -107.751 Base-Backbone interact. energy: -0.074 local terms energy: -109.176019 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -256.356522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.356522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.356522 (E_RNA) where: Base-Base interactions energy: -162.755 where: short stacking energy: -104.342 Base-Backbone interact. energy: 1.289 local terms energy: -94.890941 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -251.835813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.835813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.846163 (E_RNA) where: Base-Base interactions energy: -161.989 where: short stacking energy: -93.230 Base-Backbone interact. energy: -0.038 local terms energy: -89.819003 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -271.556953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.556953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.563259 (E_RNA) where: Base-Base interactions energy: -179.823 where: short stacking energy: -88.484 Base-Backbone interact. energy: -0.113 local terms energy: -91.627457 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -191.694420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.694420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.741861 (E_RNA) where: Base-Base interactions energy: -108.565 where: short stacking energy: -63.210 Base-Backbone interact. energy: -0.059 local terms energy: -83.118123 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -8.309 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -227.642269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.642269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.792862 (E_RNA) where: Base-Base interactions energy: -134.747 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.634 local terms energy: -92.411665 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -211.989660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.989660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.011244 (E_RNA) where: Base-Base interactions energy: -126.343 where: short stacking energy: -63.034 Base-Backbone interact. energy: -0.333 local terms energy: -85.334317 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -10.686 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: 424 Temperature: 1.250000 Total energy: -180.711285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.711285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.752983 (E_RNA) where: Base-Base interactions energy: -107.218 where: short stacking energy: -64.017 Base-Backbone interact. energy: -0.058 local terms energy: -73.476344 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -11.574 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -177.324924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.324924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.383928 (E_RNA) where: Base-Base interactions energy: -103.277 where: short stacking energy: -44.483 Base-Backbone interact. energy: -0.427 local terms energy: -73.680337 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -3.970 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: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -173.484314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.484314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.792994 (E_RNA) where: Base-Base interactions energy: -100.322 where: short stacking energy: -41.337 Base-Backbone interact. energy: -0.549 local terms energy: -73.921562 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -10.130 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -298.316452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.316452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.330387 (E_RNA) where: Base-Base interactions energy: -192.046 where: short stacking energy: -109.838 Base-Backbone interact. energy: 0.537 local terms energy: -108.820868 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -27.993 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: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -271.014995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.014995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.098193 (E_RNA) where: Base-Base interactions energy: -163.505 where: short stacking energy: -99.163 Base-Backbone interact. energy: -0.062 local terms energy: -107.531333 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -254.090127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.090127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.090127 (E_RNA) where: Base-Base interactions energy: -157.177 where: short stacking energy: -84.457 Base-Backbone interact. energy: -0.012 local terms energy: -96.901080 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -20.088 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: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -257.492303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.492303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.496884 (E_RNA) where: Base-Base interactions energy: -169.746 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.789 local terms energy: -86.961542 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -215.162777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.162777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.181885 (E_RNA) where: Base-Base interactions energy: -124.400 where: short stacking energy: -70.872 Base-Backbone interact. energy: -0.163 local terms energy: -90.619191 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -230.492596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.492596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.506935 (E_RNA) where: Base-Base interactions energy: -143.218 where: short stacking energy: -80.072 Base-Backbone interact. energy: -0.038 local terms energy: -87.251224 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -19.483 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: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -206.262444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.262444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.291715 (E_RNA) where: Base-Base interactions energy: -130.857 where: short stacking energy: -64.019 Base-Backbone interact. energy: 0.236 local terms energy: -75.669950 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -14.983 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: 425 Temperature: 1.250000 Total energy: -180.959842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.959842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.959842 (E_RNA) where: Base-Base interactions energy: -111.856 where: short stacking energy: -63.086 Base-Backbone interact. energy: -0.214 local terms energy: -68.890049 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -8.555 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -11.708 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -172.563695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.563695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.578540 (E_RNA) where: Base-Base interactions energy: -109.263 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.011 local terms energy: -63.305015 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -10.148 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: 425 Temperature: 1.350000 Total energy: -179.544296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.544296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.728992 (E_RNA) where: Base-Base interactions energy: -107.249 where: short stacking energy: -47.575 Base-Backbone interact. energy: -0.309 local terms energy: -74.170320 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -285.978106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.978106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.978106 (E_RNA) where: Base-Base interactions energy: -177.238 where: short stacking energy: -97.271 Base-Backbone interact. energy: -0.503 local terms energy: -108.237340 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -294.124096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.124096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.461225 (E_RNA) where: Base-Base interactions energy: -189.176 where: short stacking energy: -111.798 Base-Backbone interact. energy: -0.032 local terms energy: -107.253341 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 2.337 (S_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: 426 Temperature: 1.000000 Total energy: -261.898019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.898019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.976571 (E_RNA) where: Base-Base interactions energy: -172.833 where: short stacking energy: -89.770 Base-Backbone interact. energy: -0.233 local terms energy: -88.910911 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -248.340528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.340528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.340528 (E_RNA) where: Base-Base interactions energy: -157.275 where: short stacking energy: -75.405 Base-Backbone interact. energy: -0.731 local terms energy: -90.333783 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -18.579 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -226.387835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.387835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.387835 (E_RNA) where: Base-Base interactions energy: -140.456 where: short stacking energy: -69.764 Base-Backbone interact. energy: -0.263 local terms energy: -85.668057 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -14.988 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: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -189.586403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.586403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.606453 (E_RNA) where: Base-Base interactions energy: -113.942 where: short stacking energy: -61.131 Base-Backbone interact. energy: 0.144 local terms energy: -75.808583 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -11.819 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: 426 Temperature: 1.200000 Total energy: -205.401007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.401007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.627807 (E_RNA) where: Base-Base interactions energy: -127.030 where: short stacking energy: -65.913 Base-Backbone interact. energy: -0.050 local terms energy: -78.547414 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -13.070 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: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -167.965782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.965782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.998507 (E_RNA) where: Base-Base interactions energy: -89.032 where: short stacking energy: -48.546 Base-Backbone interact. energy: -0.550 local terms energy: -78.416006 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -8.732 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: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -174.995445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.995445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.257344 (E_RNA) where: Base-Base interactions energy: -86.253 where: short stacking energy: -51.456 Base-Backbone interact. energy: -1.323 local terms energy: -87.681303 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -8.693 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: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -181.104160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.104160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.104160 (E_RNA) where: Base-Base interactions energy: -103.779 where: short stacking energy: -49.974 Base-Backbone interact. energy: -0.355 local terms energy: -76.970283 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -284.984503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.984503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.984503 (E_RNA) where: Base-Base interactions energy: -180.641 where: short stacking energy: -114.119 Base-Backbone interact. energy: -0.517 local terms energy: -103.826310 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -29.881 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: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -293.570718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.648484 (E_RNA) where: Base-Base interactions energy: -188.874 where: short stacking energy: -98.302 Base-Backbone interact. energy: -0.396 local terms energy: -104.379101 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -23.879 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -264.898818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.898818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.140486 (E_RNA) where: Base-Base interactions energy: -157.591 where: short stacking energy: -94.723 Base-Backbone interact. energy: -0.009 local terms energy: -109.540491 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: 2.242 (S_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: 427 Temperature: 1.050000 Total energy: -230.474497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.474497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.474967 (E_RNA) where: Base-Base interactions energy: -138.157 where: short stacking energy: -65.250 Base-Backbone interact. energy: -0.249 local terms energy: -92.068281 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -11.749 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -231.724475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.724475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.724475 (E_RNA) where: Base-Base interactions energy: -152.908 where: short stacking energy: -75.858 Base-Backbone interact. energy: -0.464 local terms energy: -78.352159 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -10.093 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: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -210.918979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.918979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.964591 (E_RNA) where: Base-Base interactions energy: -135.659 where: short stacking energy: -69.352 Base-Backbone interact. energy: -0.250 local terms energy: -75.055290 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -10.860 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -186.796176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.796176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.807240 (E_RNA) where: Base-Base interactions energy: -106.904 where: short stacking energy: -55.963 Base-Backbone interact. energy: 1.394 local terms energy: -81.297883 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -11.366 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: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -167.908547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.908547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.908547 (E_RNA) where: Base-Base interactions energy: -99.011 where: short stacking energy: -45.960 Base-Backbone interact. energy: 0.100 local terms energy: -68.997034 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -12.924 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: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -167.720325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.720325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.985739 (E_RNA) where: Base-Base interactions energy: -98.509 where: short stacking energy: -54.407 Base-Backbone interact. energy: -0.108 local terms energy: -69.368482 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -173.868743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.868743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.949986 (E_RNA) where: Base-Base interactions energy: -106.512 where: short stacking energy: -49.978 Base-Backbone interact. energy: -0.490 local terms energy: -66.948028 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -276.133532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.133532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.133532 (E_RNA) where: Base-Base interactions energy: -174.878 where: short stacking energy: -99.563 Base-Backbone interact. energy: -0.096 local terms energy: -101.159041 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -283.576352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.576352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.592777 (E_RNA) where: Base-Base interactions energy: -177.844 where: short stacking energy: -82.685 Base-Backbone interact. energy: -0.664 local terms energy: -105.084818 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -23.380 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: 428 Temperature: 1.000000 Total energy: -274.383236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.383236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.648014 (E_RNA) where: Base-Base interactions energy: -174.988 where: short stacking energy: -111.674 Base-Backbone interact. energy: -0.014 local terms energy: -101.646540 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -244.895524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.895524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.923158 (E_RNA) where: Base-Base interactions energy: -150.926 where: short stacking energy: -79.890 Base-Backbone interact. energy: 1.622 local terms energy: -95.619514 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -211.209916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.209916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.280324 (E_RNA) where: Base-Base interactions energy: -125.096 where: short stacking energy: -66.797 Base-Backbone interact. energy: -0.119 local terms energy: -86.064739 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -11.267 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: 428 Temperature: 1.150000 Total energy: -235.339944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.339944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.371403 (E_RNA) where: Base-Base interactions energy: -145.185 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.628 local terms energy: -89.558479 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -22.167 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: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -193.218944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.218944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.280257 (E_RNA) where: Base-Base interactions energy: -113.196 where: short stacking energy: -54.331 Base-Backbone interact. energy: -0.721 local terms energy: -79.363115 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -192.172946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.172946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.172946 (E_RNA) where: Base-Base interactions energy: -121.706 where: short stacking energy: -60.944 Base-Backbone interact. energy: -0.156 local terms energy: -70.310054 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -12.683 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: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -174.511167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.511167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.637742 (E_RNA) where: Base-Base interactions energy: -103.252 where: short stacking energy: -53.871 Base-Backbone interact. energy: -0.139 local terms energy: -71.246472 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -8.517 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: 428 Temperature: 1.350000 Total energy: -158.511031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.511031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.588782 (E_RNA) where: Base-Base interactions energy: -100.151 where: short stacking energy: -53.327 Base-Backbone interact. energy: 0.276 local terms energy: -58.713156 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -3.064 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: 429 Temperature: 0.900000 Total energy: -281.100113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.100113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.100113 (E_RNA) where: Base-Base interactions energy: -172.308 where: short stacking energy: -102.660 Base-Backbone interact. energy: -0.410 local terms energy: -108.382378 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -267.506296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.506296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.581683 (E_RNA) where: Base-Base interactions energy: -165.883 where: short stacking energy: -94.362 Base-Backbone interact. energy: -0.006 local terms energy: -103.692506 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -272.013055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.013055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.128743 (E_RNA) where: Base-Base interactions energy: -172.884 where: short stacking energy: -93.888 Base-Backbone interact. energy: -0.984 local terms energy: -98.260680 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -23.323 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -235.926910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.926910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.950806 (E_RNA) where: Base-Base interactions energy: -152.399 where: short stacking energy: -76.164 Base-Backbone interact. energy: 2.460 local terms energy: -86.012103 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -13.854 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -223.499307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.499307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.550077 (E_RNA) where: Base-Base interactions energy: -138.721 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.250 local terms energy: -84.579183 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -15.676 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -221.192395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.192395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.192395 (E_RNA) where: Base-Base interactions energy: -137.499 where: short stacking energy: -79.631 Base-Backbone interact. energy: -0.037 local terms energy: -83.656524 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -227.353947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.353947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.353947 (E_RNA) where: Base-Base interactions energy: -138.719 where: short stacking energy: -79.122 Base-Backbone interact. energy: -0.882 local terms energy: -87.752830 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -19.203 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: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -189.193983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.193983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.249685 (E_RNA) where: Base-Base interactions energy: -120.802 where: short stacking energy: -55.218 Base-Backbone interact. energy: 3.821 local terms energy: -72.269158 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -162.899990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.899990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.899990 (E_RNA) where: Base-Base interactions energy: -101.202 where: short stacking energy: -52.325 Base-Backbone interact. energy: -0.237 local terms energy: -61.461535 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -6.312 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: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -201.243134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.243134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.284253 (E_RNA) where: Base-Base interactions energy: -133.875 where: short stacking energy: -54.888 Base-Backbone interact. energy: 1.557 local terms energy: -68.966397 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -289.733175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.733175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.045515 (E_RNA) where: Base-Base interactions energy: -174.774 where: short stacking energy: -109.076 Base-Backbone interact. energy: -0.098 local terms energy: -117.173335 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -272.915297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.915297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.928965 (E_RNA) where: Base-Base interactions energy: -174.586 where: short stacking energy: -108.907 Base-Backbone interact. energy: -0.052 local terms energy: -98.291389 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -269.237426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.237426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.309845 (E_RNA) where: Base-Base interactions energy: -175.623 where: short stacking energy: -84.316 Base-Backbone interact. energy: -0.654 local terms energy: -93.032661 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -250.043967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.043967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.067411 (E_RNA) where: Base-Base interactions energy: -164.674 where: short stacking energy: -84.026 Base-Backbone interact. energy: -0.745 local terms energy: -84.648959 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -19.277 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: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -231.829502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.829502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.829502 (E_RNA) where: Base-Base interactions energy: -135.082 where: short stacking energy: -72.271 Base-Backbone interact. energy: -0.339 local terms energy: -96.408998 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -208.694832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.694832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.751261 (E_RNA) where: Base-Base interactions energy: -140.459 where: short stacking energy: -71.705 Base-Backbone interact. energy: -0.915 local terms energy: -67.376920 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -3.865 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -197.686419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.686419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.874114 (E_RNA) where: Base-Base interactions energy: -116.941 where: short stacking energy: -78.146 Base-Backbone interact. energy: -0.134 local terms energy: -82.798902 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -196.769656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.769656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.874338 (E_RNA) where: Base-Base interactions energy: -123.893 where: short stacking energy: -67.811 Base-Backbone interact. energy: -0.561 local terms energy: -72.419930 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -15.409 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: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -221.138229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.138229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.173141 (E_RNA) where: Base-Base interactions energy: -141.948 where: short stacking energy: -63.240 Base-Backbone interact. energy: -0.397 local terms energy: -78.828257 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -16.781 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -159.376122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.376122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.443222 (E_RNA) where: Base-Base interactions energy: -88.677 where: short stacking energy: -48.371 Base-Backbone interact. energy: 1.359 local terms energy: -72.125145 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -271.209794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.209794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.534065 (E_RNA) where: Base-Base interactions energy: -168.117 where: short stacking energy: -102.363 Base-Backbone interact. energy: -0.009 local terms energy: -105.408099 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -26.915 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: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -270.436525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.436525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.454787 (E_RNA) where: Base-Base interactions energy: -179.746 where: short stacking energy: -88.871 Base-Backbone interact. energy: -0.328 local terms energy: -90.381183 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -236.814295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.814295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.814295 (E_RNA) where: Base-Base interactions energy: -146.638 where: short stacking energy: -84.808 Base-Backbone interact. energy: -0.104 local terms energy: -90.072462 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -244.484182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.484182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.484182 (E_RNA) where: Base-Base interactions energy: -152.932 where: short stacking energy: -82.170 Base-Backbone interact. energy: -0.152 local terms energy: -91.400843 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -24.463 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: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -250.242406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.242406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.269005 (E_RNA) where: Base-Base interactions energy: -168.791 where: short stacking energy: -76.598 Base-Backbone interact. energy: 0.830 local terms energy: -82.308150 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -12.630 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -226.841007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.841007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.921443 (E_RNA) where: Base-Base interactions energy: -145.753 where: short stacking energy: -67.337 Base-Backbone interact. energy: -0.108 local terms energy: -81.060160 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -12.232 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -188.319156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.319156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.853915 (E_RNA) where: Base-Base interactions energy: -120.807 where: short stacking energy: -55.040 Base-Backbone interact. energy: -0.079 local terms energy: -68.967395 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -10.640 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: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -199.052216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.052216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.117961 (E_RNA) where: Base-Base interactions energy: -123.313 where: short stacking energy: -64.065 Base-Backbone interact. energy: -0.384 local terms energy: -75.420742 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -10.584 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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -187.698485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.698485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.841000 (E_RNA) where: Base-Base interactions energy: -116.588 where: short stacking energy: -58.376 Base-Backbone interact. energy: -0.164 local terms energy: -71.088829 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -7.594 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: 431 Temperature: 1.350000 Total energy: -153.175405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.175405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.281268 (E_RNA) where: Base-Base interactions energy: -94.230 where: short stacking energy: -47.823 Base-Backbone interact. energy: -0.414 local terms energy: -58.636682 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -0.728 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -262.520262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.520262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.837459 (E_RNA) where: Base-Base interactions energy: -160.778 where: short stacking energy: -98.171 Base-Backbone interact. energy: -0.086 local terms energy: -103.974133 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 2.317 (S_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: 432 Temperature: 0.950000 Total energy: -265.202759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.202759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.303468 (E_RNA) where: Base-Base interactions energy: -176.489 where: short stacking energy: -73.413 Base-Backbone interact. energy: -0.593 local terms energy: -88.221021 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -255.782977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.782977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.782977 (E_RNA) where: Base-Base interactions energy: -156.005 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.023 local terms energy: -99.755033 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -238.621278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.621278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.628006 (E_RNA) where: Base-Base interactions energy: -155.360 where: short stacking energy: -85.894 Base-Backbone interact. energy: -0.137 local terms energy: -83.131310 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -21.164 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -241.357161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.357161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.475377 (E_RNA) where: Base-Base interactions energy: -153.165 where: short stacking energy: -74.967 Base-Backbone interact. energy: -0.427 local terms energy: -87.882646 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -18.677 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -229.968350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.968350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.129444 (E_RNA) where: Base-Base interactions energy: -152.581 where: short stacking energy: -66.059 Base-Backbone interact. energy: -0.269 local terms energy: -77.279725 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -13.113 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: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -196.644964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.644964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.682244 (E_RNA) where: Base-Base interactions energy: -116.382 where: short stacking energy: -56.060 Base-Backbone interact. energy: 0.613 local terms energy: -80.913938 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -9.131 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -188.289666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.289666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.996603 (E_RNA) where: Base-Base interactions energy: -111.652 where: short stacking energy: -63.871 Base-Backbone interact. energy: -0.146 local terms energy: -78.198769 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -8.771 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -161.100261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.100261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.100261 (E_RNA) where: Base-Base interactions energy: -91.300 where: short stacking energy: -41.168 Base-Backbone interact. energy: -0.097 local terms energy: -69.702860 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -2.155 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: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -185.305851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.305851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.376739 (E_RNA) where: Base-Base interactions energy: -120.123 where: short stacking energy: -56.241 Base-Backbone interact. energy: -0.302 local terms energy: -64.952482 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -253.384855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.384855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.049686 (E_RNA) where: Base-Base interactions energy: -152.781 where: short stacking energy: -91.651 Base-Backbone interact. energy: -0.004 local terms energy: -102.264324 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -26.907 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: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -266.668420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.668420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.668420 (E_RNA) where: Base-Base interactions energy: -166.420 where: short stacking energy: -97.270 Base-Backbone interact. energy: -0.335 local terms energy: -99.914373 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -276.110140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.110140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.110140 (E_RNA) where: Base-Base interactions energy: -190.680 where: short stacking energy: -85.198 Base-Backbone interact. energy: -1.372 local terms energy: -84.058426 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -283.194274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.194274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.221087 (E_RNA) where: Base-Base interactions energy: -187.886 where: short stacking energy: -87.833 Base-Backbone interact. energy: 0.413 local terms energy: -95.747846 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -21.920 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -211.832307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.832307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.832307 (E_RNA) where: Base-Base interactions energy: -129.495 where: short stacking energy: -72.574 Base-Backbone interact. energy: 0.766 local terms energy: -83.102869 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -217.086352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.086352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.101334 (E_RNA) where: Base-Base interactions energy: -136.558 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.582 local terms energy: -79.961309 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -206.556563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.556563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.556563 (E_RNA) where: Base-Base interactions energy: -125.888 where: short stacking energy: -64.467 Base-Backbone interact. energy: -0.318 local terms energy: -80.350837 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -17.378 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: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -173.633278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.633278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.721673 (E_RNA) where: Base-Base interactions energy: -100.193 where: short stacking energy: -59.733 Base-Backbone interact. energy: -0.125 local terms energy: -73.403759 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -14.024 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: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -180.706416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.706416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.730040 (E_RNA) where: Base-Base interactions energy: -118.230 where: short stacking energy: -43.979 Base-Backbone interact. energy: -0.303 local terms energy: -62.197495 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -1.764 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -155.775238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.775238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.025277 (E_RNA) where: Base-Base interactions energy: -89.262 where: short stacking energy: -37.359 Base-Backbone interact. energy: -0.079 local terms energy: -71.684251 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 5.250 (S_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: 434 Temperature: 0.900000 Total energy: -269.302406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.302406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.495402 (E_RNA) where: Base-Base interactions energy: -166.977 where: short stacking energy: -103.295 Base-Backbone interact. energy: -0.065 local terms energy: -104.453331 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -278.847836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.847836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.949083 (E_RNA) where: Base-Base interactions energy: -172.174 where: short stacking energy: -107.502 Base-Backbone interact. energy: -0.039 local terms energy: -106.735880 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -264.682401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.682401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.924989 (E_RNA) where: Base-Base interactions energy: -177.098 where: short stacking energy: -71.312 Base-Backbone interact. energy: -0.233 local terms energy: -87.594249 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -230.184810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.184810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.184810 (E_RNA) where: Base-Base interactions energy: -145.626 where: short stacking energy: -57.322 Base-Backbone interact. energy: -0.581 local terms energy: -83.978163 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -12.245 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: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -219.081188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.081188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.096471 (E_RNA) where: Base-Base interactions energy: -126.416 where: short stacking energy: -66.042 Base-Backbone interact. energy: -0.334 local terms energy: -92.346492 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -17.742 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: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -200.460805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.460805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.460805 (E_RNA) where: Base-Base interactions energy: -121.355 where: short stacking energy: -59.393 Base-Backbone interact. energy: -0.245 local terms energy: -78.860947 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -8.793 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: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -175.527330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.527330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.527330 (E_RNA) where: Base-Base interactions energy: -102.463 where: short stacking energy: -47.768 Base-Backbone interact. energy: -0.227 local terms energy: -72.836819 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -7.567 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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -203.146080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.146080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.146080 (E_RNA) where: Base-Base interactions energy: -128.650 where: short stacking energy: -56.977 Base-Backbone interact. energy: -0.102 local terms energy: -74.393704 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -192.384512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.384512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.465111 (E_RNA) where: Base-Base interactions energy: -107.421 where: short stacking energy: -52.727 Base-Backbone interact. energy: 1.037 local terms energy: -86.080815 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -158.496562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.496562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.496562 (E_RNA) where: Base-Base interactions energy: -91.014 where: short stacking energy: -42.517 Base-Backbone interact. energy: -0.528 local terms energy: -66.954657 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -285.845627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.845627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.439752 (E_RNA) where: Base-Base interactions energy: -175.400 where: short stacking energy: -106.257 Base-Backbone interact. energy: -0.590 local terms energy: -112.449161 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 2.594 (S_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: 435 Temperature: 0.950000 Total energy: -270.949293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.949293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.079774 (E_RNA) where: Base-Base interactions energy: -172.018 where: short stacking energy: -73.140 Base-Backbone interact. energy: -0.501 local terms energy: -98.560948 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -265.879575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.879575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.981277 (E_RNA) where: Base-Base interactions energy: -157.362 where: short stacking energy: -94.684 Base-Backbone interact. energy: -0.010 local terms energy: -108.609657 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -225.377724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.377724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.396316 (E_RNA) where: Base-Base interactions energy: -137.426 where: short stacking energy: -77.793 Base-Backbone interact. energy: -0.008 local terms energy: -87.963026 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -20.341 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: 435 Temperature: 1.100000 Total energy: -221.994701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.994701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.066641 (E_RNA) where: Base-Base interactions energy: -137.753 where: short stacking energy: -77.326 Base-Backbone interact. energy: -0.390 local terms energy: -83.923091 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -14.643 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -221.724628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.724628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.764545 (E_RNA) where: Base-Base interactions energy: -137.002 where: short stacking energy: -66.195 Base-Backbone interact. energy: 1.053 local terms energy: -85.815237 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -12.930 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: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -188.305114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.305114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.305114 (E_RNA) where: Base-Base interactions energy: -111.766 where: short stacking energy: -64.985 Base-Backbone interact. energy: 0.555 local terms energy: -77.094185 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -178.904528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.904528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.904528 (E_RNA) where: Base-Base interactions energy: -105.089 where: short stacking energy: -55.155 Base-Backbone interact. energy: -0.248 local terms energy: -73.567580 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -10.093 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: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -199.729831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.729831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.737398 (E_RNA) where: Base-Base interactions energy: -120.871 where: short stacking energy: -63.326 Base-Backbone interact. energy: -0.107 local terms energy: -78.758981 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -17.556 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -159.490178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.490178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.521541 (E_RNA) where: Base-Base interactions energy: -83.498 where: short stacking energy: -41.067 Base-Backbone interact. energy: -0.085 local terms energy: -75.939181 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -10.641 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -10.039 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: 436 Temperature: 0.900000 Total energy: -288.451473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.451473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.261338 (E_RNA) where: Base-Base interactions energy: -180.032 where: short stacking energy: -108.538 Base-Backbone interact. energy: -0.379 local terms energy: -110.850974 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -30.900 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: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -279.443550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.443550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.659755 (E_RNA) where: Base-Base interactions energy: -178.240 where: short stacking energy: -86.440 Base-Backbone interact. energy: -1.593 local terms energy: -99.826651 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -267.226410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.226410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.226410 (E_RNA) where: Base-Base interactions energy: -167.412 where: short stacking energy: -100.560 Base-Backbone interact. energy: -0.251 local terms energy: -99.564242 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -241.295718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.295718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.447294 (E_RNA) where: Base-Base interactions energy: -148.548 where: short stacking energy: -80.604 Base-Backbone interact. energy: -0.446 local terms energy: -92.453379 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -16.644 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -221.237957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.237957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.443193 (E_RNA) where: Base-Base interactions energy: -134.340 where: short stacking energy: -74.175 Base-Backbone interact. energy: -0.136 local terms energy: -86.966911 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -16.364 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: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -209.857254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.857254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.924657 (E_RNA) where: Base-Base interactions energy: -135.507 where: short stacking energy: -72.908 Base-Backbone interact. energy: -0.107 local terms energy: -74.311298 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -13.041 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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -198.480620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.480620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.539147 (E_RNA) where: Base-Base interactions energy: -137.371 where: short stacking energy: -69.051 Base-Backbone interact. energy: -0.160 local terms energy: -61.008239 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -177.148174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.148174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.211772 (E_RNA) where: Base-Base interactions energy: -104.128 where: short stacking energy: -57.075 Base-Backbone interact. energy: -0.916 local terms energy: -72.167622 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -171.176632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.176632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.235976 (E_RNA) where: Base-Base interactions energy: -99.666 where: short stacking energy: -48.765 Base-Backbone interact. energy: -0.224 local terms energy: -71.345925 where: bonds (distance) C4'-P energy: -9.437 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -10.613 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: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -165.314782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.314782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.174130 (E_RNA) where: Base-Base interactions energy: -103.783 where: short stacking energy: -55.172 Base-Backbone interact. energy: -0.278 local terms energy: -64.113030 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -269.506553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.506553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.051281 (E_RNA) where: Base-Base interactions energy: -160.807 where: short stacking energy: -95.155 Base-Backbone interact. energy: -0.053 local terms energy: -111.191085 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -271.513047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.513047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.513047 (E_RNA) where: Base-Base interactions energy: -180.081 where: short stacking energy: -85.448 Base-Backbone interact. energy: -0.099 local terms energy: -91.333455 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -18.215 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: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -259.887004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.887004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.907056 (E_RNA) where: Base-Base interactions energy: -158.244 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.045 local terms energy: -101.617904 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -28.246 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -245.679979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.679979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.679979 (E_RNA) where: Base-Base interactions energy: -150.341 where: short stacking energy: -82.098 Base-Backbone interact. energy: -0.037 local terms energy: -95.302515 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -245.905578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.905578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.905578 (E_RNA) where: Base-Base interactions energy: -153.685 where: short stacking energy: -75.981 Base-Backbone interact. energy: -0.120 local terms energy: -92.101064 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -14.941 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: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -216.146871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.146871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.217969 (E_RNA) where: Base-Base interactions energy: -128.473 where: short stacking energy: -65.556 Base-Backbone interact. energy: -0.373 local terms energy: -87.371832 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -18.997 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: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -205.340300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.340300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.352844 (E_RNA) where: Base-Base interactions energy: -127.435 where: short stacking energy: -63.143 Base-Backbone interact. energy: -0.197 local terms energy: -77.720931 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -190.464110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.464110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.507837 (E_RNA) where: Base-Base interactions energy: -115.198 where: short stacking energy: -60.967 Base-Backbone interact. energy: -0.237 local terms energy: -75.073170 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -3.562 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -180.139412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.139412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.144464 (E_RNA) where: Base-Base interactions energy: -111.717 where: short stacking energy: -65.801 Base-Backbone interact. energy: 1.987 local terms energy: -70.415075 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -10.045 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -13.328 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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -164.340538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.340538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.525836 (E_RNA) where: Base-Base interactions energy: -96.873 where: short stacking energy: -47.914 Base-Backbone interact. energy: -0.092 local terms energy: -69.560617 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -283.031854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.031854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.813630 (E_RNA) where: Base-Base interactions energy: -172.805 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.016 local terms energy: -112.992550 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -30.517 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: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -283.060697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.060697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.066132 (E_RNA) where: Base-Base interactions energy: -188.062 where: short stacking energy: -82.624 Base-Backbone interact. energy: -0.359 local terms energy: -94.644945 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -232.077970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.077970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.101980 (E_RNA) where: Base-Base interactions energy: -143.207 where: short stacking energy: -76.784 Base-Backbone interact. energy: -0.107 local terms energy: -88.788303 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -238.838610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.838610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.042659 (E_RNA) where: Base-Base interactions energy: -141.458 where: short stacking energy: -78.819 Base-Backbone interact. energy: -0.006 local terms energy: -97.578844 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -20.563 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: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -230.001045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.001045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.021974 (E_RNA) where: Base-Base interactions energy: -152.795 where: short stacking energy: -87.900 Base-Backbone interact. energy: -0.080 local terms energy: -77.146301 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -224.999681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.999681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.078971 (E_RNA) where: Base-Base interactions energy: -134.070 where: short stacking energy: -71.566 Base-Backbone interact. energy: -0.117 local terms energy: -90.891724 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -15.572 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: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -220.431586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.431586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.519318 (E_RNA) where: Base-Base interactions energy: -133.692 where: short stacking energy: -73.332 Base-Backbone interact. energy: -0.119 local terms energy: -86.708031 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -17.591 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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -192.626183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.626183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.670274 (E_RNA) where: Base-Base interactions energy: -121.999 where: short stacking energy: -55.194 Base-Backbone interact. energy: 0.283 local terms energy: -70.953863 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -5.516 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: 438 Temperature: 1.300000 Total energy: -177.730594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.730594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.200173 (E_RNA) where: Base-Base interactions energy: -103.214 where: short stacking energy: -60.878 Base-Backbone interact. energy: -0.082 local terms energy: -74.904476 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -155.789138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.789138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.799358 (E_RNA) where: Base-Base interactions energy: -85.699 where: short stacking energy: -45.605 Base-Backbone interact. energy: 0.531 local terms energy: -70.631945 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -7.142 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: 439 Temperature: 0.900000 Total energy: -266.050408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.050408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.937389 (E_RNA) where: Base-Base interactions energy: -172.479 where: short stacking energy: -102.015 Base-Backbone interact. energy: -0.376 local terms energy: -96.082568 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -291.739658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.739658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.781694 (E_RNA) where: Base-Base interactions energy: -193.018 where: short stacking energy: -96.627 Base-Backbone interact. energy: -0.255 local terms energy: -98.508759 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -255.866200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.866200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.909448 (E_RNA) where: Base-Base interactions energy: -158.653 where: short stacking energy: -88.574 Base-Backbone interact. energy: -0.151 local terms energy: -97.105215 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -250.186341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.186341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.237543 (E_RNA) where: Base-Base interactions energy: -153.411 where: short stacking energy: -94.370 Base-Backbone interact. energy: -0.049 local terms energy: -96.777674 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -227.248377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.248377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.265572 (E_RNA) where: Base-Base interactions energy: -135.177 where: short stacking energy: -85.607 Base-Backbone interact. energy: -0.119 local terms energy: -91.969834 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -20.392 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: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -223.341535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.341535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.341535 (E_RNA) where: Base-Base interactions energy: -146.386 where: short stacking energy: -68.815 Base-Backbone interact. energy: -0.033 local terms energy: -76.922846 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -19.610 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: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -209.750586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.750586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.759860 (E_RNA) where: Base-Base interactions energy: -131.911 where: short stacking energy: -62.791 Base-Backbone interact. energy: 0.286 local terms energy: -78.134414 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -14.135 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: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -187.252136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.252136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.252136 (E_RNA) where: Base-Base interactions energy: -115.789 where: short stacking energy: -56.878 Base-Backbone interact. energy: -0.090 local terms energy: -71.373274 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -188.009203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.009203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.015859 (E_RNA) where: Base-Base interactions energy: -111.988 where: short stacking energy: -52.695 Base-Backbone interact. energy: -0.145 local terms energy: -75.883229 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -164.959121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.959121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.959121 (E_RNA) where: Base-Base interactions energy: -93.434 where: short stacking energy: -50.648 Base-Backbone interact. energy: -0.569 local terms energy: -70.956044 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: 3.166 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: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -289.028831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.028831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.028831 (E_RNA) where: Base-Base interactions energy: -185.321 where: short stacking energy: -88.665 Base-Backbone interact. energy: -2.453 local terms energy: -101.254605 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -21.654 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: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -251.650756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.650756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.741040 (E_RNA) where: Base-Base interactions energy: -168.510 where: short stacking energy: -81.230 Base-Backbone interact. energy: -0.211 local terms energy: -85.019662 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -16.066 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: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -251.014465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.014465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.014465 (E_RNA) where: Base-Base interactions energy: -153.678 where: short stacking energy: -92.681 Base-Backbone interact. energy: -0.012 local terms energy: -97.324904 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -249.112741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.112741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.175091 (E_RNA) where: Base-Base interactions energy: -146.370 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.625 local terms energy: -102.179742 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -222.522828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.522828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.554546 (E_RNA) where: Base-Base interactions energy: -141.095 where: short stacking energy: -88.574 Base-Backbone interact. energy: -0.257 local terms energy: -81.202941 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -15.772 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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -204.205045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.205045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.234918 (E_RNA) where: Base-Base interactions energy: -121.839 where: short stacking energy: -66.699 Base-Backbone interact. energy: -0.124 local terms energy: -82.271715 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -12.564 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: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -215.705380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.705380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.723829 (E_RNA) where: Base-Base interactions energy: -133.510 where: short stacking energy: -64.986 Base-Backbone interact. energy: -0.163 local terms energy: -82.050596 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -15.443 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -193.779576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.779576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.817753 (E_RNA) where: Base-Base interactions energy: -127.155 where: short stacking energy: -68.256 Base-Backbone interact. energy: 1.741 local terms energy: -68.403569 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -12.039 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -175.880407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.880407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.904363 (E_RNA) where: Base-Base interactions energy: -103.938 where: short stacking energy: -63.054 Base-Backbone interact. energy: -0.128 local terms energy: -71.838546 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -174.699547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.699547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.004452 (E_RNA) where: Base-Base interactions energy: -100.306 where: short stacking energy: -48.206 Base-Backbone interact. energy: -0.450 local terms energy: -74.248018 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -276.341568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.341568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.341568 (E_RNA) where: Base-Base interactions energy: -176.053 where: short stacking energy: -78.219 Base-Backbone interact. energy: -0.164 local terms energy: -100.124907 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -18.647 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: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -242.378387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.378387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.381958 (E_RNA) where: Base-Base interactions energy: -136.712 where: short stacking energy: -90.358 Base-Backbone interact. energy: -0.020 local terms energy: -105.649618 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -241.723608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.723608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.573794 (E_RNA) where: Base-Base interactions energy: -160.166 where: short stacking energy: -72.988 Base-Backbone interact. energy: -0.460 local terms energy: -82.947661 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -12.832 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: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -241.042034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.042034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.084369 (E_RNA) where: Base-Base interactions energy: -148.824 where: short stacking energy: -83.968 Base-Backbone interact. energy: -0.414 local terms energy: -91.845889 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -217.239255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.239255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.400508 (E_RNA) where: Base-Base interactions energy: -126.906 where: short stacking energy: -68.573 Base-Backbone interact. energy: -0.024 local terms energy: -90.470280 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -216.103498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.103498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.196239 (E_RNA) where: Base-Base interactions energy: -126.451 where: short stacking energy: -68.275 Base-Backbone interact. energy: -0.265 local terms energy: -89.480577 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -206.704768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.704768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.709624 (E_RNA) where: Base-Base interactions energy: -110.725 where: short stacking energy: -55.681 Base-Backbone interact. energy: 0.348 local terms energy: -96.332249 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -17.438 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: 441 Temperature: 1.250000 Total energy: -183.520612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.520612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.520612 (E_RNA) where: Base-Base interactions energy: -108.158 where: short stacking energy: -61.477 Base-Backbone interact. energy: 0.238 local terms energy: -75.600065 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -6.315 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: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -165.034847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.034847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.368000 (E_RNA) where: Base-Base interactions energy: -97.544 where: short stacking energy: -47.389 Base-Backbone interact. energy: -0.451 local terms energy: -67.373282 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -166.989934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.989934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.989934 (E_RNA) where: Base-Base interactions energy: -96.493 where: short stacking energy: -44.613 Base-Backbone interact. energy: -0.264 local terms energy: -70.232773 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -274.943428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.943428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.957849 (E_RNA) where: Base-Base interactions energy: -165.865 where: short stacking energy: -102.127 Base-Backbone interact. energy: -0.001 local terms energy: -109.092650 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -271.667775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.667775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.667775 (E_RNA) where: Base-Base interactions energy: -173.551 where: short stacking energy: -88.532 Base-Backbone interact. energy: -0.266 local terms energy: -97.850687 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -252.181397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.181397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.181397 (E_RNA) where: Base-Base interactions energy: -161.552 where: short stacking energy: -88.489 Base-Backbone interact. energy: -0.094 local terms energy: -90.535304 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -21.925 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -233.616481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.616481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.236260 (E_RNA) where: Base-Base interactions energy: -150.471 where: short stacking energy: -77.049 Base-Backbone interact. energy: -0.200 local terms energy: -85.565903 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -232.192258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.192258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.192258 (E_RNA) where: Base-Base interactions energy: -138.387 where: short stacking energy: -69.504 Base-Backbone interact. energy: -0.313 local terms energy: -93.491892 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -18.632 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: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -210.386634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.386634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.244160 (E_RNA) where: Base-Base interactions energy: -131.942 where: short stacking energy: -68.057 Base-Backbone interact. energy: -0.196 local terms energy: -80.105872 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -12.668 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: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -211.463399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.463399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.482096 (E_RNA) where: Base-Base interactions energy: -132.536 where: short stacking energy: -71.466 Base-Backbone interact. energy: -0.371 local terms energy: -78.575594 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -190.911127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.911127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.201505 (E_RNA) where: Base-Base interactions energy: -111.945 where: short stacking energy: -44.983 Base-Backbone interact. energy: -0.046 local terms energy: -81.210529 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -180.647878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.647878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.721242 (E_RNA) where: Base-Base interactions energy: -98.710 where: short stacking energy: -52.506 Base-Backbone interact. energy: -0.179 local terms energy: -83.832807 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -11.739 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -186.627679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.627679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.719300 (E_RNA) where: Base-Base interactions energy: -115.680 where: short stacking energy: -58.879 Base-Backbone interact. energy: 0.647 local terms energy: -71.686149 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -280.712909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.712909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.753561 (E_RNA) where: Base-Base interactions energy: -179.029 where: short stacking energy: -101.142 Base-Backbone interact. energy: -0.037 local terms energy: -101.687726 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -266.332869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.332869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.451330 (E_RNA) where: Base-Base interactions energy: -176.382 where: short stacking energy: -84.332 Base-Backbone interact. energy: -0.378 local terms energy: -89.691884 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -256.929835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.929835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.980395 (E_RNA) where: Base-Base interactions energy: -158.151 where: short stacking energy: -95.471 Base-Backbone interact. energy: -0.062 local terms energy: -98.767116 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -238.326380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.326380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.262039 (E_RNA) where: Base-Base interactions energy: -141.895 where: short stacking energy: -87.283 Base-Backbone interact. energy: -0.528 local terms energy: -97.838966 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -230.353918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.353918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.386468 (E_RNA) where: Base-Base interactions energy: -135.792 where: short stacking energy: -85.199 Base-Backbone interact. energy: -0.094 local terms energy: -94.500022 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -21.223 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: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -200.210159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.210159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.219730 (E_RNA) where: Base-Base interactions energy: -126.282 where: short stacking energy: -66.120 Base-Backbone interact. energy: -0.308 local terms energy: -75.629949 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -188.855186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.855186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.858795 (E_RNA) where: Base-Base interactions energy: -111.653 where: short stacking energy: -61.248 Base-Backbone interact. energy: -0.717 local terms energy: -76.488523 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -11.733 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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -186.922212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.922212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.847997 (E_RNA) where: Base-Base interactions energy: -120.753 where: short stacking energy: -59.593 Base-Backbone interact. energy: -0.165 local terms energy: -67.929464 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -5.540 Dist. restrs. and SS energy: 1.926 (S_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: 443 Temperature: 1.300000 Total energy: -178.340376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.340376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.042630 (E_RNA) where: Base-Base interactions energy: -109.317 where: short stacking energy: -55.007 Base-Backbone interact. energy: -0.601 local terms energy: -71.124499 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -170.976793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.976793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.050239 (E_RNA) where: Base-Base interactions energy: -98.909 where: short stacking energy: -47.192 Base-Backbone interact. energy: -0.027 local terms energy: -72.114837 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -291.763642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.763642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.775649 (E_RNA) where: Base-Base interactions energy: -188.324 where: short stacking energy: -86.190 Base-Backbone interact. energy: -0.224 local terms energy: -103.228144 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -269.884631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.884631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.240054 (E_RNA) where: Base-Base interactions energy: -166.604 where: short stacking energy: -90.406 Base-Backbone interact. energy: -0.011 local terms energy: -103.625450 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.355 (S_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: -272.716536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.716536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.799838 (E_RNA) where: Base-Base interactions energy: -166.347 where: short stacking energy: -96.321 Base-Backbone interact. energy: -0.007 local terms energy: -106.445885 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -29.295 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -262.345041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.345041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.483416 (E_RNA) where: Base-Base interactions energy: -158.705 where: short stacking energy: -97.954 Base-Backbone interact. energy: -0.001 local terms energy: -105.778121 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -233.898875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.898875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.116864 (E_RNA) where: Base-Base interactions energy: -129.326 where: short stacking energy: -71.331 Base-Backbone interact. energy: -0.054 local terms energy: -104.736162 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -20.283 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: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -213.036072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.036072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.036072 (E_RNA) where: Base-Base interactions energy: -133.250 where: short stacking energy: -71.673 Base-Backbone interact. energy: -0.013 local terms energy: -79.773442 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -189.246907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.246907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.498058 (E_RNA) where: Base-Base interactions energy: -121.579 where: short stacking energy: -68.247 Base-Backbone interact. energy: -0.177 local terms energy: -69.742826 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 2.251 (S_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: 444 Temperature: 1.250000 Total energy: -201.129899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.129899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.191903 (E_RNA) where: Base-Base interactions energy: -126.300 where: short stacking energy: -63.691 Base-Backbone interact. energy: 2.183 local terms energy: -77.074744 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -9.406 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: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -177.706485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.706485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.576170 (E_RNA) where: Base-Base interactions energy: -112.757 where: short stacking energy: -55.322 Base-Backbone interact. energy: -0.072 local terms energy: -65.747631 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -8.877 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -11.216 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: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -153.246163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.246163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.298448 (E_RNA) where: Base-Base interactions energy: -84.608 where: short stacking energy: -37.289 Base-Backbone interact. energy: -0.506 local terms energy: -68.184351 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -287.419316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.419316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.464428 (E_RNA) where: Base-Base interactions energy: -190.124 where: short stacking energy: -93.623 Base-Backbone interact. energy: 0.222 local terms energy: -97.562352 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -279.673835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.673835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.673835 (E_RNA) where: Base-Base interactions energy: -177.026 where: short stacking energy: -97.619 Base-Backbone interact. energy: -0.137 local terms energy: -102.510655 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -257.704881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.704881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.729928 (E_RNA) where: Base-Base interactions energy: -152.114 where: short stacking energy: -84.022 Base-Backbone interact. energy: -0.059 local terms energy: -105.556835 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -23.161 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: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -254.858715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.858715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.940851 (E_RNA) where: Base-Base interactions energy: -153.891 where: short stacking energy: -95.767 Base-Backbone interact. energy: -0.026 local terms energy: -103.024418 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -230.258598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.258598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.397480 (E_RNA) where: Base-Base interactions energy: -141.853 where: short stacking energy: -67.706 Base-Backbone interact. energy: -0.032 local terms energy: -88.513169 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -16.841 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: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -194.044625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.044625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.563344 (E_RNA) where: Base-Base interactions energy: -108.478 where: short stacking energy: -54.753 Base-Backbone interact. energy: -0.746 local terms energy: -86.338970 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -203.681806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.681806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.883640 (E_RNA) where: Base-Base interactions energy: -116.362 where: short stacking energy: -65.860 Base-Backbone interact. energy: -0.107 local terms energy: -87.414701 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -192.934651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.934651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.912966 (E_RNA) where: Base-Base interactions energy: -109.479 where: short stacking energy: -58.333 Base-Backbone interact. energy: 0.304 local terms energy: -84.737473 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -11.843 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: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -199.177470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.177470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.194414 (E_RNA) where: Base-Base interactions energy: -110.022 where: short stacking energy: -55.525 Base-Backbone interact. energy: -0.136 local terms energy: -89.036454 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -179.586820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.586820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.655838 (E_RNA) where: Base-Base interactions energy: -112.050 where: short stacking energy: -60.733 Base-Backbone interact. energy: -0.091 local terms energy: -67.514755 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -10.796 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: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -295.666864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.666864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.673422 (E_RNA) where: Base-Base interactions energy: -189.171 where: short stacking energy: -99.955 Base-Backbone interact. energy: -0.824 local terms energy: -105.677553 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -272.315669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.315669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.361454 (E_RNA) where: Base-Base interactions energy: -176.037 where: short stacking energy: -107.311 Base-Backbone interact. energy: -0.061 local terms energy: -96.263424 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -26.755 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: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -260.864584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.864584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.883902 (E_RNA) where: Base-Base interactions energy: -159.012 where: short stacking energy: -95.883 Base-Backbone interact. energy: -0.459 local terms energy: -101.412314 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -243.384877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.384877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.217493 (E_RNA) where: Base-Base interactions energy: -149.486 where: short stacking energy: -84.193 Base-Backbone interact. energy: 0.512 local terms energy: -96.243528 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -221.551813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.551813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.412765 (E_RNA) where: Base-Base interactions energy: -131.878 where: short stacking energy: -84.262 Base-Backbone interact. energy: -0.143 local terms energy: -91.391476 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -21.477 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: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -226.870270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.870270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.870270 (E_RNA) where: Base-Base interactions energy: -131.953 where: short stacking energy: -75.132 Base-Backbone interact. energy: 0.146 local terms energy: -95.063776 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -203.954140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.954140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.998272 (E_RNA) where: Base-Base interactions energy: -129.335 where: short stacking energy: -61.155 Base-Backbone interact. energy: -0.212 local terms energy: -77.451196 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -189.929054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.929054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.139212 (E_RNA) where: Base-Base interactions energy: -111.681 where: short stacking energy: -69.484 Base-Backbone interact. energy: -0.605 local terms energy: -77.853261 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -205.629608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.629608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.644347 (E_RNA) where: Base-Base interactions energy: -124.090 where: short stacking energy: -62.189 Base-Backbone interact. energy: 0.918 local terms energy: -82.471711 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -15.780 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: 446 Temperature: 1.350000 Total energy: -168.606036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.606036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.671693 (E_RNA) where: Base-Base interactions energy: -90.569 where: short stacking energy: -47.916 Base-Backbone interact. energy: -0.077 local terms energy: -78.025688 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -10.653 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: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -284.849005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.849005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.849005 (E_RNA) where: Base-Base interactions energy: -186.358 where: short stacking energy: -88.563 Base-Backbone interact. energy: 0.207 local terms energy: -98.698181 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -281.600837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.600837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.617532 (E_RNA) where: Base-Base interactions energy: -178.970 where: short stacking energy: -103.291 Base-Backbone interact. energy: -1.129 local terms energy: -101.518094 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -237.413846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.413846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.413846 (E_RNA) where: Base-Base interactions energy: -153.110 where: short stacking energy: -80.990 Base-Backbone interact. energy: -0.054 local terms energy: -84.250155 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -242.087094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.087094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.130533 (E_RNA) where: Base-Base interactions energy: -148.506 where: short stacking energy: -86.574 Base-Backbone interact. energy: -0.162 local terms energy: -95.463460 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -220.120532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.120532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.388848 (E_RNA) where: Base-Base interactions energy: -130.890 where: short stacking energy: -59.968 Base-Backbone interact. energy: -0.193 local terms energy: -91.306375 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -198.423964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.423964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.849267 (E_RNA) where: Base-Base interactions energy: -119.665 where: short stacking energy: -54.834 Base-Backbone interact. energy: -0.552 local terms energy: -79.631895 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -10.516 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: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -187.464326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.464326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.589462 (E_RNA) where: Base-Base interactions energy: -114.400 where: short stacking energy: -60.488 Base-Backbone interact. energy: -0.034 local terms energy: -73.155086 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -7.455 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: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -198.405409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.405409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.430459 (E_RNA) where: Base-Base interactions energy: -118.550 where: short stacking energy: -61.779 Base-Backbone interact. energy: 0.232 local terms energy: -80.112580 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -187.115617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.115617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.356361 (E_RNA) where: Base-Base interactions energy: -111.981 where: short stacking energy: -60.920 Base-Backbone interact. energy: -0.129 local terms energy: -75.246536 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -16.794 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: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -165.624250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.624250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.127153 (E_RNA) where: Base-Base interactions energy: -94.268 where: short stacking energy: -47.097 Base-Backbone interact. energy: -0.247 local terms energy: -73.612297 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 2.503 (S_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: 448 Temperature: 0.900000 Total energy: -287.988936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.988936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.321814 (E_RNA) where: Base-Base interactions energy: -188.330 where: short stacking energy: -87.579 Base-Backbone interact. energy: -0.577 local terms energy: -99.415266 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -271.178342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.178342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.274551 (E_RNA) where: Base-Base interactions energy: -169.726 where: short stacking energy: -92.122 Base-Backbone interact. energy: -0.096 local terms energy: -101.452775 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -21.266 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: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -266.238409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.238409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.855887 (E_RNA) where: Base-Base interactions energy: -164.351 where: short stacking energy: -106.503 Base-Backbone interact. energy: -0.004 local terms energy: -104.500321 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -27.288 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: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -259.260393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.260393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.279592 (E_RNA) where: Base-Base interactions energy: -163.546 where: short stacking energy: -96.842 Base-Backbone interact. energy: -0.014 local terms energy: -95.719439 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -28.988 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: 448 Temperature: 1.100000 Total energy: -215.087777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.087777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.047956 (E_RNA) where: Base-Base interactions energy: -137.344 where: short stacking energy: -78.383 Base-Backbone interact. energy: -0.540 local terms energy: -79.163434 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -199.403056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.403056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.638347 (E_RNA) where: Base-Base interactions energy: -116.952 where: short stacking energy: -66.856 Base-Backbone interact. energy: -0.122 local terms energy: -83.564476 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -13.876 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: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -183.435727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.435727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.457990 (E_RNA) where: Base-Base interactions energy: -99.758 where: short stacking energy: -59.783 Base-Backbone interact. energy: -0.227 local terms energy: -83.472354 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -12.772 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: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -192.965761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.965761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.965761 (E_RNA) where: Base-Base interactions energy: -112.430 where: short stacking energy: -54.027 Base-Backbone interact. energy: -0.199 local terms energy: -80.337160 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -10.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -184.106979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.106979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.177489 (E_RNA) where: Base-Base interactions energy: -112.534 where: short stacking energy: -61.217 Base-Backbone interact. energy: -0.050 local terms energy: -71.593574 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -13.106 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: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -157.240976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.240976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.271504 (E_RNA) where: Base-Base interactions energy: -86.030 where: short stacking energy: -44.287 Base-Backbone interact. energy: -0.204 local terms energy: -71.037386 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -8.037 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: 449 Temperature: 0.900000 Total energy: -283.501545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.501545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.145248 (E_RNA) where: Base-Base interactions energy: -185.136 where: short stacking energy: -84.196 Base-Backbone interact. energy: -0.703 local terms energy: -98.306732 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.644 (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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -273.050466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.050466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.984398 (E_RNA) where: Base-Base interactions energy: -167.111 where: short stacking energy: -108.280 Base-Backbone interact. energy: -0.053 local terms energy: -107.820421 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -245.893065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.893065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.906253 (E_RNA) where: Base-Base interactions energy: -148.168 where: short stacking energy: -82.046 Base-Backbone interact. energy: -0.144 local terms energy: -97.594279 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -19.045 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: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -246.011434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.011434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.018156 (E_RNA) where: Base-Base interactions energy: -148.668 where: short stacking energy: -82.926 Base-Backbone interact. energy: 0.207 local terms energy: -97.557189 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -23.640 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: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -204.726041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.726041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.162083 (E_RNA) where: Base-Base interactions energy: -121.021 where: short stacking energy: -58.869 Base-Backbone interact. energy: 0.035 local terms energy: -86.176672 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -12.684 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -190.359370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.359370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.359370 (E_RNA) where: Base-Base interactions energy: -107.661 where: short stacking energy: -55.969 Base-Backbone interact. energy: -0.267 local terms energy: -82.431923 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -197.455525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.455525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.326570 (E_RNA) where: Base-Base interactions energy: -115.881 where: short stacking energy: -61.999 Base-Backbone interact. energy: -0.128 local terms energy: -83.317774 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -193.328086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.328086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.367125 (E_RNA) where: Base-Base interactions energy: -110.173 where: short stacking energy: -51.149 Base-Backbone interact. energy: -0.120 local terms energy: -83.074048 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -9.987 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -175.607189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.607189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.959646 (E_RNA) where: Base-Base interactions energy: -96.827 where: short stacking energy: -55.365 Base-Backbone interact. energy: -0.104 local terms energy: -79.027787 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -165.777445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.777445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.777445 (E_RNA) where: Base-Base interactions energy: -92.883 where: short stacking energy: -50.739 Base-Backbone interact. energy: -0.091 local terms energy: -72.802948 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -278.417553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.417553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.565669 (E_RNA) where: Base-Base interactions energy: -173.649 where: short stacking energy: -105.202 Base-Backbone interact. energy: -0.080 local terms energy: -106.837042 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 2.148 (S_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: 450 Temperature: 0.950000 Total energy: -281.074215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.074215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.634303 (E_RNA) where: Base-Base interactions energy: -181.304 where: short stacking energy: -83.011 Base-Backbone interact. energy: -0.329 local terms energy: -100.001564 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -20.919 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: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -240.583137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.583137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.613071 (E_RNA) where: Base-Base interactions energy: -147.298 where: short stacking energy: -81.608 Base-Backbone interact. energy: -0.022 local terms energy: -93.292829 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -253.816590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.816590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.816590 (E_RNA) where: Base-Base interactions energy: -154.589 where: short stacking energy: -84.432 Base-Backbone interact. energy: -0.128 local terms energy: -99.100320 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -20.890 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: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -198.475154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.475154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.899843 (E_RNA) where: Base-Base interactions energy: -114.816 where: short stacking energy: -66.457 Base-Backbone interact. energy: -0.346 local terms energy: -85.738681 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -223.995371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.995371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.133095 (E_RNA) where: Base-Base interactions energy: -126.258 where: short stacking energy: -64.973 Base-Backbone interact. energy: -0.099 local terms energy: -97.775985 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -184.417678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.417678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.429635 (E_RNA) where: Base-Base interactions energy: -107.516 where: short stacking energy: -48.052 Base-Backbone interact. energy: 0.149 local terms energy: -77.062105 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -7.933 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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -195.673725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.673725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.570274 (E_RNA) where: Base-Base interactions energy: -121.978 where: short stacking energy: -59.246 Base-Backbone interact. energy: -0.514 local terms energy: -75.078071 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -10.203 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -166.856389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.856389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.928640 (E_RNA) where: Base-Base interactions energy: -90.088 where: short stacking energy: -49.622 Base-Backbone interact. energy: -0.584 local terms energy: -76.256637 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -168.352058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.352058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.437825 (E_RNA) where: Base-Base interactions energy: -97.154 where: short stacking energy: -59.400 Base-Backbone interact. energy: -0.140 local terms energy: -71.143804 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -11.409 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: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -282.439623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.439623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.083661 (E_RNA) where: Base-Base interactions energy: -169.428 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.064 local terms energy: -114.591282 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -29.091 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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -272.990211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.990211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.660255 (E_RNA) where: Base-Base interactions energy: -186.570 where: short stacking energy: -91.436 Base-Backbone interact. energy: -0.105 local terms energy: -86.985760 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -243.820260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.820260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.845987 (E_RNA) where: Base-Base interactions energy: -149.290 where: short stacking energy: -82.529 Base-Backbone interact. energy: 0.524 local terms energy: -95.080519 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -211.651711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.651711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.991339 (E_RNA) where: Base-Base interactions energy: -125.259 where: short stacking energy: -70.513 Base-Backbone interact. energy: -0.169 local terms energy: -87.563808 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -223.293740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.293740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.625137 (E_RNA) where: Base-Base interactions energy: -139.454 where: short stacking energy: -75.614 Base-Backbone interact. energy: -0.282 local terms energy: -83.889632 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -16.936 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -193.396575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.396575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.471099 (E_RNA) where: Base-Base interactions energy: -111.274 where: short stacking energy: -53.241 Base-Backbone interact. energy: 0.390 local terms energy: -83.586420 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -12.247 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: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -205.436586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.436586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.756263 (E_RNA) where: Base-Base interactions energy: -122.750 where: short stacking energy: -71.905 Base-Backbone interact. energy: -0.071 local terms energy: -83.935658 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -19.824 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: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -189.561694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.561694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.561694 (E_RNA) where: Base-Base interactions energy: -117.721 where: short stacking energy: -61.585 Base-Backbone interact. energy: -0.593 local terms energy: -71.247789 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -172.872035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.872035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.056226 (E_RNA) where: Base-Base interactions energy: -100.999 where: short stacking energy: -56.392 Base-Backbone interact. energy: -0.160 local terms energy: -73.896753 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -175.887557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.887557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.887557 (E_RNA) where: Base-Base interactions energy: -100.650 where: short stacking energy: -57.856 Base-Backbone interact. energy: -0.019 local terms energy: -75.218027 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -12.271 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: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -283.575327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.575327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.470221 (E_RNA) where: Base-Base interactions energy: -172.121 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.081 local terms energy: -113.267887 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -27.897 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: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -288.488777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.488777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.846221 (E_RNA) where: Base-Base interactions energy: -192.134 where: short stacking energy: -89.577 Base-Backbone interact. energy: -1.007 local terms energy: -95.705219 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -20.978 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: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -228.401912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.401912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.136601 (E_RNA) where: Base-Base interactions energy: -135.991 where: short stacking energy: -81.307 Base-Backbone interact. energy: -1.037 local terms energy: -93.108488 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -19.365 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: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -247.812336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.812336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.872708 (E_RNA) where: Base-Base interactions energy: -160.109 where: short stacking energy: -77.568 Base-Backbone interact. energy: 0.281 local terms energy: -88.044733 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -220.888770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.888770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.060348 (E_RNA) where: Base-Base interactions energy: -135.003 where: short stacking energy: -75.095 Base-Backbone interact. energy: -0.446 local terms energy: -87.611529 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -17.302 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: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -219.540715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.540715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.787196 (E_RNA) where: Base-Base interactions energy: -133.482 where: short stacking energy: -74.482 Base-Backbone interact. energy: 1.406 local terms energy: -87.710348 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -19.493 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: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -206.397870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.397870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.000389 (E_RNA) where: Base-Base interactions energy: -131.712 where: short stacking energy: -72.757 Base-Backbone interact. energy: -0.564 local terms energy: -76.724544 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -172.642572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.642572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.702993 (E_RNA) where: Base-Base interactions energy: -99.375 where: short stacking energy: -53.895 Base-Backbone interact. energy: -0.144 local terms energy: -73.184053 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -186.665946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.665946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.669930 (E_RNA) where: Base-Base interactions energy: -107.123 where: short stacking energy: -61.631 Base-Backbone interact. energy: 0.237 local terms energy: -79.783489 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -164.220955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.220955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.095064 (E_RNA) where: Base-Base interactions energy: -94.396 where: short stacking energy: -36.678 Base-Backbone interact. energy: -0.213 local terms energy: -71.485241 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -292.084309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.084309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.049949 (E_RNA) where: Base-Base interactions energy: -176.624 where: short stacking energy: -106.400 Base-Backbone interact. energy: -0.001 local terms energy: -117.425782 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -30.131 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -286.916361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.916361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.296631 (E_RNA) where: Base-Base interactions energy: -193.602 where: short stacking energy: -89.531 Base-Backbone interact. energy: -1.117 local terms energy: -92.577418 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -20.432 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: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -243.817331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.817331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.369623 (E_RNA) where: Base-Base interactions energy: -155.208 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.104 local terms energy: -90.057987 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -240.178453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.178453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.194969 (E_RNA) where: Base-Base interactions energy: -157.764 where: short stacking energy: -72.316 Base-Backbone interact. energy: -0.063 local terms energy: -82.368183 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -231.329901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.329901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.109365 (E_RNA) where: Base-Base interactions energy: -141.282 where: short stacking energy: -71.542 Base-Backbone interact. energy: -0.061 local terms energy: -91.765956 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -218.931251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.931251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.026617 (E_RNA) where: Base-Base interactions energy: -131.414 where: short stacking energy: -66.122 Base-Backbone interact. energy: -0.416 local terms energy: -87.196843 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -208.629898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.629898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.972884 (E_RNA) where: Base-Base interactions energy: -121.146 where: short stacking energy: -78.370 Base-Backbone interact. energy: -0.206 local terms energy: -89.620643 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -162.305032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.305032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.484461 (E_RNA) where: Base-Base interactions energy: -94.829 where: short stacking energy: -35.522 Base-Backbone interact. energy: -0.373 local terms energy: -67.282532 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: 2.369 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: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -172.102784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.102784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.422838 (E_RNA) where: Base-Base interactions energy: -100.549 where: short stacking energy: -60.319 Base-Backbone interact. energy: 0.750 local terms energy: -72.623203 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -13.608 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: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -166.228437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.228437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.631551 (E_RNA) where: Base-Base interactions energy: -98.958 where: short stacking energy: -58.071 Base-Backbone interact. energy: 2.470 local terms energy: -71.143451 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -11.026 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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -284.935711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.935711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.602128 (E_RNA) where: Base-Base interactions energy: -195.763 where: short stacking energy: -75.508 Base-Backbone interact. energy: -0.653 local terms energy: -89.186205 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -15.922 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: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -267.869375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.869375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.375988 (E_RNA) where: Base-Base interactions energy: -162.557 where: short stacking energy: -97.793 Base-Backbone interact. energy: -0.298 local terms energy: -107.520465 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -238.289455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.289455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.644295 (E_RNA) where: Base-Base interactions energy: -149.236 where: short stacking energy: -90.611 Base-Backbone interact. energy: -0.497 local terms energy: -90.910929 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 2.355 (S_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: 454 Temperature: 1.050000 Total energy: -222.208369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.208369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.237245 (E_RNA) where: Base-Base interactions energy: -134.608 where: short stacking energy: -69.469 Base-Backbone interact. energy: 1.133 local terms energy: -88.762314 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -233.498249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.498249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.591618 (E_RNA) where: Base-Base interactions energy: -146.518 where: short stacking energy: -87.169 Base-Backbone interact. energy: -0.236 local terms energy: -86.837659 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -18.669 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -237.459630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.459630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.049057 (E_RNA) where: Base-Base interactions energy: -160.242 where: short stacking energy: -73.542 Base-Backbone interact. energy: -0.599 local terms energy: -79.207537 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -173.313135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.313135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.338590 (E_RNA) where: Base-Base interactions energy: -103.937 where: short stacking energy: -45.362 Base-Backbone interact. energy: -0.386 local terms energy: -69.015317 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -177.721140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.721140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.214252 (E_RNA) where: Base-Base interactions energy: -110.062 where: short stacking energy: -63.225 Base-Backbone interact. energy: -0.271 local terms energy: -68.881656 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -179.489329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.489329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.499482 (E_RNA) where: Base-Base interactions energy: -109.982 where: short stacking energy: -51.785 Base-Backbone interact. energy: -1.143 local terms energy: -68.374016 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -163.948548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.948548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.014283 (E_RNA) where: Base-Base interactions energy: -93.124 where: short stacking energy: -48.798 Base-Backbone interact. energy: -0.383 local terms energy: -70.507687 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -4.301 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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -279.785925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.785925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.785925 (E_RNA) where: Base-Base interactions energy: -180.012 where: short stacking energy: -91.270 Base-Backbone interact. energy: -0.101 local terms energy: -99.673427 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -21.220 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: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -269.579395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.579395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.389354 (E_RNA) where: Base-Base interactions energy: -171.686 where: short stacking energy: -98.366 Base-Backbone interact. energy: -0.006 local terms energy: -99.696928 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -222.979465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.979465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.938754 (E_RNA) where: Base-Base interactions energy: -133.432 where: short stacking energy: -79.154 Base-Backbone interact. energy: -0.097 local terms energy: -91.409056 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -240.742614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.742614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.742614 (E_RNA) where: Base-Base interactions energy: -140.863 where: short stacking energy: -81.199 Base-Backbone interact. energy: -0.143 local terms energy: -99.736435 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -227.469118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.469118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.512142 (E_RNA) where: Base-Base interactions energy: -146.346 where: short stacking energy: -60.268 Base-Backbone interact. energy: 0.524 local terms energy: -81.689878 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -13.900 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: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -226.376817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.376817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.354806 (E_RNA) where: Base-Base interactions energy: -147.496 where: short stacking energy: -77.687 Base-Backbone interact. energy: -0.354 local terms energy: -80.505152 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -15.736 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: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -183.742527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.742527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.755942 (E_RNA) where: Base-Base interactions energy: -118.757 where: short stacking energy: -57.701 Base-Backbone interact. energy: 0.048 local terms energy: -65.046421 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -7.109 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: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -178.957167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.957167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.972328 (E_RNA) where: Base-Base interactions energy: -112.216 where: short stacking energy: -52.777 Base-Backbone interact. energy: -0.487 local terms energy: -66.268595 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -0.474 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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -169.668963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.668963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.681045 (E_RNA) where: Base-Base interactions energy: -98.257 where: short stacking energy: -55.687 Base-Backbone interact. energy: -0.414 local terms energy: -71.009448 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -155.094542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.094542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.094542 (E_RNA) where: Base-Base interactions energy: -91.276 where: short stacking energy: -50.656 Base-Backbone interact. energy: 0.914 local terms energy: -64.732456 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -10.714 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -11.772 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -259.788994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.788994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.422649 (E_RNA) where: Base-Base interactions energy: -163.597 where: short stacking energy: -92.237 Base-Backbone interact. energy: 1.405 local terms energy: -99.231264 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -24.803 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: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -282.116845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.116845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.116845 (E_RNA) where: Base-Base interactions energy: -184.199 where: short stacking energy: -91.764 Base-Backbone interact. energy: -0.231 local terms energy: -97.687293 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -17.799 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: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -246.373034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.373034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.373034 (E_RNA) where: Base-Base interactions energy: -149.589 where: short stacking energy: -83.478 Base-Backbone interact. energy: -0.784 local terms energy: -96.000187 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -20.606 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: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -206.813031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.813031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.746585 (E_RNA) where: Base-Base interactions energy: -126.215 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.359 local terms energy: -82.173371 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -229.283805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.283805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.837680 (E_RNA) where: Base-Base interactions energy: -138.243 where: short stacking energy: -79.342 Base-Backbone interact. energy: -0.082 local terms energy: -92.513267 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -206.912112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.912112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.922910 (E_RNA) where: Base-Base interactions energy: -123.850 where: short stacking energy: -65.367 Base-Backbone interact. energy: 0.523 local terms energy: -83.596065 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -184.729692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.729692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.159221 (E_RNA) where: Base-Base interactions energy: -100.003 where: short stacking energy: -53.670 Base-Backbone interact. energy: -0.375 local terms energy: -85.781414 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -15.991 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: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -191.838491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.838491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.061731 (E_RNA) where: Base-Base interactions energy: -113.519 where: short stacking energy: -59.136 Base-Backbone interact. energy: -0.318 local terms energy: -78.224614 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -11.029 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: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -163.318873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.318873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.453410 (E_RNA) where: Base-Base interactions energy: -86.008 where: short stacking energy: -44.721 Base-Backbone interact. energy: -0.099 local terms energy: -77.346441 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -8.485 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: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -160.249589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.249589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.378819 (E_RNA) where: Base-Base interactions energy: -85.922 where: short stacking energy: -42.400 Base-Backbone interact. energy: -0.007 local terms energy: -74.450267 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -8.606 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: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -276.084907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.084907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.024985 (E_RNA) where: Base-Base interactions energy: -176.071 where: short stacking energy: -104.652 Base-Backbone interact. energy: -0.154 local terms energy: -102.800150 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 2.940 (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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -279.656181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.656181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.728984 (E_RNA) where: Base-Base interactions energy: -188.928 where: short stacking energy: -87.081 Base-Backbone interact. energy: -0.324 local terms energy: -90.477013 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -229.041364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.041364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.041364 (E_RNA) where: Base-Base interactions energy: -144.844 where: short stacking energy: -72.379 Base-Backbone interact. energy: -0.552 local terms energy: -83.645369 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -225.208186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.208186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.425064 (E_RNA) where: Base-Base interactions energy: -140.229 where: short stacking energy: -79.197 Base-Backbone interact. energy: -0.340 local terms energy: -86.856444 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 2.217 (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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -223.427020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.427020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.140219 (E_RNA) where: Base-Base interactions energy: -133.854 where: short stacking energy: -77.054 Base-Backbone interact. energy: -0.235 local terms energy: -91.050379 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -205.519810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.519810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.526704 (E_RNA) where: Base-Base interactions energy: -131.526 where: short stacking energy: -81.625 Base-Backbone interact. energy: -0.066 local terms energy: -73.933779 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -17.946 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: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -206.970775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.970775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.115139 (E_RNA) where: Base-Base interactions energy: -124.923 where: short stacking energy: -58.972 Base-Backbone interact. energy: -0.150 local terms energy: -82.042841 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -11.587 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: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -176.910220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.910220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.040658 (E_RNA) where: Base-Base interactions energy: -98.701 where: short stacking energy: -61.792 Base-Backbone interact. energy: -0.105 local terms energy: -78.234703 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -15.013 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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -171.015809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.015809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.026221 (E_RNA) where: Base-Base interactions energy: -91.597 where: short stacking energy: -49.113 Base-Backbone interact. energy: -0.563 local terms energy: -78.865931 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -3.337 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: 457 Temperature: 1.350000 Total energy: -182.058987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.058987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.058987 (E_RNA) where: Base-Base interactions energy: -113.818 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.127 local terms energy: -68.113978 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -3.886 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: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -288.943300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.943300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.943300 (E_RNA) where: Base-Base interactions energy: -194.468 where: short stacking energy: -94.434 Base-Backbone interact. energy: -0.547 local terms energy: -93.928171 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -284.405112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.405112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.353126 (E_RNA) where: Base-Base interactions energy: -183.184 where: short stacking energy: -108.623 Base-Backbone interact. energy: -0.243 local terms energy: -102.926129 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -30.485 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -221.206351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.206351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.249945 (E_RNA) where: Base-Base interactions energy: -139.779 where: short stacking energy: -57.589 Base-Backbone interact. energy: -0.424 local terms energy: -83.046292 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -7.262 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: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -251.325757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.325757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.391424 (E_RNA) where: Base-Base interactions energy: -151.122 where: short stacking energy: -86.870 Base-Backbone interact. energy: -0.094 local terms energy: -100.175250 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -21.838 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: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -213.461515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.461515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.519090 (E_RNA) where: Base-Base interactions energy: -125.919 where: short stacking energy: -81.004 Base-Backbone interact. energy: -0.005 local terms energy: -87.594777 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -17.907 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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -215.963952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.963952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.758022 (E_RNA) where: Base-Base interactions energy: -132.459 where: short stacking energy: -75.023 Base-Backbone interact. energy: -0.106 local terms energy: -85.193247 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -198.307261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.307261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.342665 (E_RNA) where: Base-Base interactions energy: -117.518 where: short stacking energy: -55.726 Base-Backbone interact. energy: 1.614 local terms energy: -82.439218 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -193.272778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.272778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.315476 (E_RNA) where: Base-Base interactions energy: -114.271 where: short stacking energy: -58.707 Base-Backbone interact. energy: -0.242 local terms energy: -78.802635 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -10.019 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: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -180.628476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.628476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.628476 (E_RNA) where: Base-Base interactions energy: -102.132 where: short stacking energy: -52.350 Base-Backbone interact. energy: -0.197 local terms energy: -78.299946 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -16.092 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: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -159.392070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.392070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.504031 (E_RNA) where: Base-Base interactions energy: -93.788 where: short stacking energy: -49.704 Base-Backbone interact. energy: -0.038 local terms energy: -66.678084 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -277.665534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.665534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.668652 (E_RNA) where: Base-Base interactions energy: -181.392 where: short stacking energy: -80.631 Base-Backbone interact. energy: -1.032 local terms energy: -95.244423 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -16.132 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -284.976233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.976233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.454366 (E_RNA) where: Base-Base interactions energy: -177.242 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.573 local terms energy: -109.638786 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -223.550525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.550525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.298029 (E_RNA) where: Base-Base interactions energy: -131.777 where: short stacking energy: -68.187 Base-Backbone interact. energy: 0.506 local terms energy: -93.027365 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -250.612864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.612864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.706162 (E_RNA) where: Base-Base interactions energy: -158.475 where: short stacking energy: -86.114 Base-Backbone interact. energy: -0.102 local terms energy: -92.128978 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -22.215 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -212.810741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.810741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.993851 (E_RNA) where: Base-Base interactions energy: -123.212 where: short stacking energy: -58.591 Base-Backbone interact. energy: -0.221 local terms energy: -89.560804 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -196.711635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.711635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.722225 (E_RNA) where: Base-Base interactions energy: -121.837 where: short stacking energy: -57.143 Base-Backbone interact. energy: -0.209 local terms energy: -76.676237 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -8.080 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: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -201.703731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.703731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.782817 (E_RNA) where: Base-Base interactions energy: -126.624 where: short stacking energy: -68.623 Base-Backbone interact. energy: -0.194 local terms energy: -74.965282 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -13.718 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: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -166.891674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.891674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.128570 (E_RNA) where: Base-Base interactions energy: -103.160 where: short stacking energy: -60.585 Base-Backbone interact. energy: -0.438 local terms energy: -63.530444 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -174.676774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.676774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.492970 (E_RNA) where: Base-Base interactions energy: -99.718 where: short stacking energy: -55.512 Base-Backbone interact. energy: -0.311 local terms energy: -77.464339 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -181.266965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.266965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.290888 (E_RNA) where: Base-Base interactions energy: -117.394 where: short stacking energy: -59.950 Base-Backbone interact. energy: -0.398 local terms energy: -63.499262 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -12.009 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: 460 Temperature: 0.900000 Total energy: -296.932584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.932584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.294440 (E_RNA) where: Base-Base interactions energy: -187.236 where: short stacking energy: -112.170 Base-Backbone interact. energy: -0.104 local terms energy: -111.953940 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -285.533291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.533291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.635009 (E_RNA) where: Base-Base interactions energy: -186.568 where: short stacking energy: -79.223 Base-Backbone interact. energy: -1.839 local terms energy: -97.227456 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -268.290797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.290797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.325490 (E_RNA) where: Base-Base interactions energy: -164.348 where: short stacking energy: -93.458 Base-Backbone interact. energy: -0.050 local terms energy: -103.928209 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -235.115131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.115131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.255044 (E_RNA) where: Base-Base interactions energy: -150.224 where: short stacking energy: -80.320 Base-Backbone interact. energy: -0.360 local terms energy: -86.670653 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -218.669099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.669099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.739183 (E_RNA) where: Base-Base interactions energy: -141.366 where: short stacking energy: -76.312 Base-Backbone interact. energy: -0.433 local terms energy: -76.940562 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -8.615 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: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -189.717249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.717249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.965836 (E_RNA) where: Base-Base interactions energy: -112.656 where: short stacking energy: -55.116 Base-Backbone interact. energy: -1.039 local terms energy: -78.270594 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -6.966 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -180.054287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.054287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.256377 (E_RNA) where: Base-Base interactions energy: -100.249 where: short stacking energy: -47.987 Base-Backbone interact. energy: -0.306 local terms energy: -79.702030 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -184.652353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.652353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.924527 (E_RNA) where: Base-Base interactions energy: -112.933 where: short stacking energy: -59.828 Base-Backbone interact. energy: -0.184 local terms energy: -71.808118 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -13.361 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: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -173.865306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.865306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.877139 (E_RNA) where: Base-Base interactions energy: -100.059 where: short stacking energy: -44.805 Base-Backbone interact. energy: 0.101 local terms energy: -73.918767 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -161.164672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.164672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.203354 (E_RNA) where: Base-Base interactions energy: -88.073 where: short stacking energy: -47.141 Base-Backbone interact. energy: -0.339 local terms energy: -72.792135 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -7.268 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: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -288.116870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.116870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.233901 (E_RNA) where: Base-Base interactions energy: -187.957 where: short stacking energy: -96.145 Base-Backbone interact. energy: 0.087 local terms energy: -102.363718 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -23.549 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: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -286.314664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.314664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.338260 (E_RNA) where: Base-Base interactions energy: -186.704 where: short stacking energy: -88.684 Base-Backbone interact. energy: -1.057 local terms energy: -98.576681 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -262.768677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.768677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.803215 (E_RNA) where: Base-Base interactions energy: -161.475 where: short stacking energy: -96.066 Base-Backbone interact. energy: -0.575 local terms energy: -100.752929 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -236.441538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.441538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.467984 (E_RNA) where: Base-Base interactions energy: -150.880 where: short stacking energy: -87.340 Base-Backbone interact. energy: -0.119 local terms energy: -85.468724 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -237.318867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.318867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.377184 (E_RNA) where: Base-Base interactions energy: -142.777 where: short stacking energy: -85.143 Base-Backbone interact. energy: -0.077 local terms energy: -94.523501 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -23.757 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: 461 Temperature: 1.150000 Total energy: -207.820994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.820994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.820994 (E_RNA) where: Base-Base interactions energy: -128.040 where: short stacking energy: -66.215 Base-Backbone interact. energy: -0.082 local terms energy: -79.698485 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -190.254174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.254174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.152022 (E_RNA) where: Base-Base interactions energy: -108.393 where: short stacking energy: -62.299 Base-Backbone interact. energy: -0.079 local terms energy: -83.679835 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -214.299892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.299892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.306703 (E_RNA) where: Base-Base interactions energy: -133.427 where: short stacking energy: -60.883 Base-Backbone interact. energy: -1.084 local terms energy: -79.795083 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -173.676191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.676191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.676191 (E_RNA) where: Base-Base interactions energy: -109.846 where: short stacking energy: -54.692 Base-Backbone interact. energy: -0.154 local terms energy: -63.675713 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -170.788414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.788414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.861622 (E_RNA) where: Base-Base interactions energy: -99.132 where: short stacking energy: -44.502 Base-Backbone interact. energy: 0.522 local terms energy: -72.251360 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: 0.181 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -288.214928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.214928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.324206 (E_RNA) where: Base-Base interactions energy: -191.243 where: short stacking energy: -83.543 Base-Backbone interact. energy: -0.158 local terms energy: -96.922906 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -278.087523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.087523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.075109 (E_RNA) where: Base-Base interactions energy: -183.072 where: short stacking energy: -86.271 Base-Backbone interact. energy: 0.068 local terms energy: -97.071761 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -24.610 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: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -267.437553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.437553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.520384 (E_RNA) where: Base-Base interactions energy: -172.872 where: short stacking energy: -89.009 Base-Backbone interact. energy: -0.201 local terms energy: -94.447947 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -239.920585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.920585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.920585 (E_RNA) where: Base-Base interactions energy: -148.894 where: short stacking energy: -82.095 Base-Backbone interact. energy: 0.386 local terms energy: -91.412596 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -227.765134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.765134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.765134 (E_RNA) where: Base-Base interactions energy: -141.448 where: short stacking energy: -75.514 Base-Backbone interact. energy: -0.311 local terms energy: -86.005350 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -218.885887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.885887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.945331 (E_RNA) where: Base-Base interactions energy: -134.265 where: short stacking energy: -72.914 Base-Backbone interact. energy: -0.327 local terms energy: -84.353958 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -18.129 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: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -213.463119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.463119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.546820 (E_RNA) where: Base-Base interactions energy: -134.544 where: short stacking energy: -74.248 Base-Backbone interact. energy: -0.082 local terms energy: -78.920443 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -188.197273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.197273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.421510 (E_RNA) where: Base-Base interactions energy: -113.969 where: short stacking energy: -66.052 Base-Backbone interact. energy: -0.147 local terms energy: -76.305263 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -190.335789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.335789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.435675 (E_RNA) where: Base-Base interactions energy: -112.285 where: short stacking energy: -57.854 Base-Backbone interact. energy: 1.545 local terms energy: -79.696086 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -13.948 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -168.134186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.134186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.150496 (E_RNA) where: Base-Base interactions energy: -99.807 where: short stacking energy: -48.878 Base-Backbone interact. energy: -0.185 local terms energy: -68.159111 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -4.468 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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -299.209214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.209214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.209214 (E_RNA) where: Base-Base interactions energy: -196.370 where: short stacking energy: -87.376 Base-Backbone interact. energy: -0.061 local terms energy: -102.777838 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -21.328 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: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -258.847410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.847410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.114203 (E_RNA) where: Base-Base interactions energy: -165.695 where: short stacking energy: -75.634 Base-Backbone interact. energy: -0.559 local terms energy: -94.860144 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -18.120 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: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -254.842895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.842895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.842895 (E_RNA) where: Base-Base interactions energy: -159.199 where: short stacking energy: -81.534 Base-Backbone interact. energy: -0.105 local terms energy: -95.538381 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -235.347019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.347019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.426033 (E_RNA) where: Base-Base interactions energy: -137.564 where: short stacking energy: -70.621 Base-Backbone interact. energy: -0.114 local terms energy: -97.748293 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -232.699356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.699356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.737820 (E_RNA) where: Base-Base interactions energy: -140.365 where: short stacking energy: -85.833 Base-Backbone interact. energy: -0.113 local terms energy: -92.260360 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -196.557061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.557061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.622324 (E_RNA) where: Base-Base interactions energy: -116.815 where: short stacking energy: -62.669 Base-Backbone interact. energy: -0.344 local terms energy: -79.463861 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -219.976844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.976844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.002487 (E_RNA) where: Base-Base interactions energy: -134.361 where: short stacking energy: -75.304 Base-Backbone interact. energy: -0.216 local terms energy: -85.425321 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -178.500336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.500336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.521928 (E_RNA) where: Base-Base interactions energy: -109.606 where: short stacking energy: -48.556 Base-Backbone interact. energy: -0.279 local terms energy: -68.636664 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -9.256 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -178.716043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.716043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.856766 (E_RNA) where: Base-Base interactions energy: -101.034 where: short stacking energy: -59.245 Base-Backbone interact. energy: -0.303 local terms energy: -78.519746 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -165.998972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.998972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.285832 (E_RNA) where: Base-Base interactions energy: -98.205 where: short stacking energy: -41.116 Base-Backbone interact. energy: -0.136 local terms energy: -67.945056 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -276.329675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.329675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.681881 (E_RNA) where: Base-Base interactions energy: -166.418 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.060 local terms energy: -112.204158 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 2.352 (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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -291.431945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.431945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.443195 (E_RNA) where: Base-Base interactions energy: -186.707 where: short stacking energy: -85.339 Base-Backbone interact. energy: -0.278 local terms energy: -104.458528 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -230.803556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.803556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.822957 (E_RNA) where: Base-Base interactions energy: -143.714 where: short stacking energy: -67.886 Base-Backbone interact. energy: -0.242 local terms energy: -86.866658 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -11.274 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: 464 Temperature: 1.050000 Total energy: -234.291226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.291226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.317426 (E_RNA) where: Base-Base interactions energy: -140.822 where: short stacking energy: -76.873 Base-Backbone interact. energy: -0.145 local terms energy: -93.350966 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -224.685385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.685385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.689740 (E_RNA) where: Base-Base interactions energy: -130.154 where: short stacking energy: -67.928 Base-Backbone interact. energy: -0.082 local terms energy: -94.453835 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -199.663159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.663159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.236347 (E_RNA) where: Base-Base interactions energy: -115.775 where: short stacking energy: -69.682 Base-Backbone interact. energy: -0.149 local terms energy: -85.312917 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -208.948734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.948734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.257221 (E_RNA) where: Base-Base interactions energy: -124.056 where: short stacking energy: -68.451 Base-Backbone interact. energy: -0.680 local terms energy: -86.520637 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 2.308 (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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -185.333292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.333292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.353572 (E_RNA) where: Base-Base interactions energy: -119.848 where: short stacking energy: -56.250 Base-Backbone interact. energy: -0.162 local terms energy: -65.344104 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -159.567933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.567933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.567933 (E_RNA) where: Base-Base interactions energy: -89.697 where: short stacking energy: -44.303 Base-Backbone interact. energy: -0.146 local terms energy: -69.724639 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -4.422 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: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -172.121080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.121080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.349868 (E_RNA) where: Base-Base interactions energy: -99.893 where: short stacking energy: -47.070 Base-Backbone interact. energy: -0.325 local terms energy: -72.132175 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -0.876 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: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -278.853848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.853848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.671901 (E_RNA) where: Base-Base interactions energy: -174.262 where: short stacking energy: -88.758 Base-Backbone interact. energy: -0.280 local terms energy: -106.130159 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -302.544547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.544547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.597648 (E_RNA) where: Base-Base interactions energy: -203.660 where: short stacking energy: -90.567 Base-Backbone interact. energy: 0.184 local terms energy: -99.122019 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -249.985623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.985623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.137662 (E_RNA) where: Base-Base interactions energy: -162.313 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.003 local terms energy: -87.821696 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -222.334730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.334730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.496475 (E_RNA) where: Base-Base interactions energy: -142.086 where: short stacking energy: -78.729 Base-Backbone interact. energy: -0.703 local terms energy: -79.707695 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -14.780 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: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -232.706108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.706108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.770033 (E_RNA) where: Base-Base interactions energy: -142.530 where: short stacking energy: -82.900 Base-Backbone interact. energy: -0.006 local terms energy: -90.234551 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -222.656336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.656336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.706887 (E_RNA) where: Base-Base interactions energy: -136.436 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.000 local terms energy: -88.270635 where: bonds (distance) C4'-P energy: -6.610 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -185.264540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.264540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.281402 (E_RNA) where: Base-Base interactions energy: -99.167 where: short stacking energy: -60.804 Base-Backbone interact. energy: -0.051 local terms energy: -86.063923 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -176.968941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.968941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.381673 (E_RNA) where: Base-Base interactions energy: -105.517 where: short stacking energy: -64.158 Base-Backbone interact. energy: 2.267 local terms energy: -75.131043 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -174.824828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.824828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.824828 (E_RNA) where: Base-Base interactions energy: -95.427 where: short stacking energy: -52.850 Base-Backbone interact. energy: 0.162 local terms energy: -79.559561 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -174.158309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.158309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.205328 (E_RNA) where: Base-Base interactions energy: -108.630 where: short stacking energy: -58.822 Base-Backbone interact. energy: -0.810 local terms energy: -66.765859 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 2.047 (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: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -285.737648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.737648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.737648 (E_RNA) where: Base-Base interactions energy: -190.302 where: short stacking energy: -84.726 Base-Backbone interact. energy: -0.673 local terms energy: -94.762365 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -270.175583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.175583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.495504 (E_RNA) where: Base-Base interactions energy: -166.308 where: short stacking energy: -82.796 Base-Backbone interact. energy: -1.070 local terms energy: -105.117607 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 2.320 (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: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -256.393852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.393852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.410772 (E_RNA) where: Base-Base interactions energy: -152.314 where: short stacking energy: -78.151 Base-Backbone interact. energy: 0.210 local terms energy: -104.307079 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -20.585 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: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -231.692473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.692473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.734026 (E_RNA) where: Base-Base interactions energy: -136.971 where: short stacking energy: -73.242 Base-Backbone interact. energy: 0.073 local terms energy: -94.836398 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -229.350718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.350718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.509130 (E_RNA) where: Base-Base interactions energy: -134.884 where: short stacking energy: -76.070 Base-Backbone interact. energy: -0.017 local terms energy: -96.607233 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -226.543579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.543579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.571317 (E_RNA) where: Base-Base interactions energy: -132.532 where: short stacking energy: -77.078 Base-Backbone interact. energy: -0.328 local terms energy: -93.711717 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -197.696414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.696414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.414611 (E_RNA) where: Base-Base interactions energy: -122.210 where: short stacking energy: -64.580 Base-Backbone interact. energy: -0.642 local terms energy: -76.562969 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -190.236010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.236010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.286776 (E_RNA) where: Base-Base interactions energy: -120.801 where: short stacking energy: -61.183 Base-Backbone interact. energy: -0.233 local terms energy: -69.253045 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -15.350 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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -182.722469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.722469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.735281 (E_RNA) where: Base-Base interactions energy: -113.118 where: short stacking energy: -57.819 Base-Backbone interact. energy: -0.237 local terms energy: -69.380457 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -157.991684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.991684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.034528 (E_RNA) where: Base-Base interactions energy: -88.322 where: short stacking energy: -48.706 Base-Backbone interact. energy: -0.284 local terms energy: -69.427846 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -295.820932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.820932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.820932 (E_RNA) where: Base-Base interactions energy: -203.152 where: short stacking energy: -89.957 Base-Backbone interact. energy: 0.604 local terms energy: -93.272984 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -264.827055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.827055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.397909 (E_RNA) where: Base-Base interactions energy: -168.931 where: short stacking energy: -91.893 Base-Backbone interact. energy: 0.468 local terms energy: -97.934549 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -233.712537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.712537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.718325 (E_RNA) where: Base-Base interactions energy: -142.042 where: short stacking energy: -86.978 Base-Backbone interact. energy: -0.640 local terms energy: -91.035849 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -244.608178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.608178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.608178 (E_RNA) where: Base-Base interactions energy: -153.070 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.707 local terms energy: -90.831467 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -206.819566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.819566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.648083 (E_RNA) where: Base-Base interactions energy: -121.292 where: short stacking energy: -69.617 Base-Backbone interact. energy: -0.275 local terms energy: -87.081559 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -216.849986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.849986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.849986 (E_RNA) where: Base-Base interactions energy: -124.756 where: short stacking energy: -69.302 Base-Backbone interact. energy: -0.032 local terms energy: -92.061404 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -21.452 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: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -200.263140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.263140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.869379 (E_RNA) where: Base-Base interactions energy: -120.041 where: short stacking energy: -76.583 Base-Backbone interact. energy: 0.765 local terms energy: -83.593054 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -173.889501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.889501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.973614 (E_RNA) where: Base-Base interactions energy: -99.001 where: short stacking energy: -51.290 Base-Backbone interact. energy: 3.669 local terms energy: -79.641993 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -7.816 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: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -183.969468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.969468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.101495 (E_RNA) where: Base-Base interactions energy: -110.976 where: short stacking energy: -63.848 Base-Backbone interact. energy: -0.111 local terms energy: -73.014551 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -9.398 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: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -167.426862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.426862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.669739 (E_RNA) where: Base-Base interactions energy: -103.837 where: short stacking energy: -52.413 Base-Backbone interact. energy: -1.264 local terms energy: -62.569061 where: bonds (distance) C4'-P energy: -8.316 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -291.040630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.040630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.076169 (E_RNA) where: Base-Base interactions energy: -197.387 where: short stacking energy: -94.124 Base-Backbone interact. energy: -0.193 local terms energy: -93.496648 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -267.126583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.126583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.993591 (E_RNA) where: Base-Base interactions energy: -170.467 where: short stacking energy: -96.741 Base-Backbone interact. energy: -0.068 local terms energy: -98.458496 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -27.935 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: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -269.147477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.147477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.259699 (E_RNA) where: Base-Base interactions energy: -174.311 where: short stacking energy: -96.188 Base-Backbone interact. energy: -1.139 local terms energy: -93.810202 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -18.651 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: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -227.415718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.415718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.439656 (E_RNA) where: Base-Base interactions energy: -141.132 where: short stacking energy: -81.081 Base-Backbone interact. energy: 0.157 local terms energy: -86.464572 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -223.169028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.169028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.507734 (E_RNA) where: Base-Base interactions energy: -139.141 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.233 local terms energy: -86.134018 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -222.694266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.694266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.051439 (E_RNA) where: Base-Base interactions energy: -140.474 where: short stacking energy: -76.116 Base-Backbone interact. energy: 0.048 local terms energy: -82.624940 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -179.196561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.196561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.293815 (E_RNA) where: Base-Base interactions energy: -107.242 where: short stacking energy: -61.687 Base-Backbone interact. energy: -0.396 local terms energy: -73.656383 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -13.852 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -169.145108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.145108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.195579 (E_RNA) where: Base-Base interactions energy: -99.263 where: short stacking energy: -46.194 Base-Backbone interact. energy: -0.154 local terms energy: -69.778596 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -0.246 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -189.767562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.767562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.124495 (E_RNA) where: Base-Base interactions energy: -129.514 where: short stacking energy: -71.265 Base-Backbone interact. energy: -0.089 local terms energy: -60.520609 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: 0.138 tors. eta vs tors. theta energy: -11.356 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: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -154.103354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.103354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.120199 (E_RNA) where: Base-Base interactions energy: -88.132 where: short stacking energy: -46.762 Base-Backbone interact. energy: -0.624 local terms energy: -65.364289 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -11.164 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: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -307.261893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.261893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.261893 (E_RNA) where: Base-Base interactions energy: -213.069 where: short stacking energy: -95.501 Base-Backbone interact. energy: -1.091 local terms energy: -93.102048 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -21.148 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: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -258.806641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.806641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.334844 (E_RNA) where: Base-Base interactions energy: -160.496 where: short stacking energy: -88.917 Base-Backbone interact. energy: -0.098 local terms energy: -99.740833 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -20.910 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: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -243.924404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.924404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.952196 (E_RNA) where: Base-Base interactions energy: -152.220 where: short stacking energy: -75.602 Base-Backbone interact. energy: -0.304 local terms energy: -91.428723 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -221.756862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.756862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.243968 (E_RNA) where: Base-Base interactions energy: -133.264 where: short stacking energy: -69.736 Base-Backbone interact. energy: 0.012 local terms energy: -88.992529 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -212.941371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.941371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.703411 (E_RNA) where: Base-Base interactions energy: -138.704 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.302 local terms energy: -76.697998 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -212.419618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.419618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.421945 (E_RNA) where: Base-Base interactions energy: -140.879 where: short stacking energy: -77.908 Base-Backbone interact. energy: -0.014 local terms energy: -73.529247 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -212.541922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.541922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.640747 (E_RNA) where: Base-Base interactions energy: -135.628 where: short stacking energy: -64.354 Base-Backbone interact. energy: 0.679 local terms energy: -77.692011 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -179.884771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.884771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.925023 (E_RNA) where: Base-Base interactions energy: -102.016 where: short stacking energy: -51.195 Base-Backbone interact. energy: -0.771 local terms energy: -77.138804 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -7.814 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: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -188.957837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.957837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.992038 (E_RNA) where: Base-Base interactions energy: -128.048 where: short stacking energy: -61.399 Base-Backbone interact. energy: 2.629 local terms energy: -63.572932 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -12.352 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: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -155.387005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.387005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.387005 (E_RNA) where: Base-Base interactions energy: -89.067 where: short stacking energy: -36.559 Base-Backbone interact. energy: -0.252 local terms energy: -66.068031 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -291.534910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.534910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.543560 (E_RNA) where: Base-Base interactions energy: -192.720 where: short stacking energy: -91.337 Base-Backbone interact. energy: -0.500 local terms energy: -98.323585 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -20.986 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: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -264.186345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.186345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.243413 (E_RNA) where: Base-Base interactions energy: -170.759 where: short stacking energy: -90.019 Base-Backbone interact. energy: -0.995 local terms energy: -94.488658 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -241.449531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.449531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.508137 (E_RNA) where: Base-Base interactions energy: -148.916 where: short stacking energy: -84.880 Base-Backbone interact. energy: 0.254 local terms energy: -92.846605 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -16.323 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: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -252.076611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.076611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.076611 (E_RNA) where: Base-Base interactions energy: -160.880 where: short stacking energy: -78.685 Base-Backbone interact. energy: 0.109 local terms energy: -91.305614 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -214.600389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.600389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.800544 (E_RNA) where: Base-Base interactions energy: -135.018 where: short stacking energy: -69.870 Base-Backbone interact. energy: -0.436 local terms energy: -81.347215 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -211.852320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.852320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.110999 (E_RNA) where: Base-Base interactions energy: -139.447 where: short stacking energy: -79.346 Base-Backbone interact. energy: -1.067 local terms energy: -73.597267 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -178.452848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.452848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.469315 (E_RNA) where: Base-Base interactions energy: -109.118 where: short stacking energy: -50.366 Base-Backbone interact. energy: 0.895 local terms energy: -70.246535 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -2.402 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: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -201.483411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.483411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.663794 (E_RNA) where: Base-Base interactions energy: -123.947 where: short stacking energy: -67.772 Base-Backbone interact. energy: -0.143 local terms energy: -77.573620 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -11.042 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: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -164.921054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.921054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.926373 (E_RNA) where: Base-Base interactions energy: -94.888 where: short stacking energy: -45.053 Base-Backbone interact. energy: -0.392 local terms energy: -69.646888 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -11.455 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: 470 Temperature: 1.350000 Total energy: -167.578617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.578617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.606828 (E_RNA) where: Base-Base interactions energy: -104.021 where: short stacking energy: -43.610 Base-Backbone interact. energy: -0.043 local terms energy: -63.542870 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -2.939 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: 471 Temperature: 0.900000 Total energy: -296.693521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.693521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.765900 (E_RNA) where: Base-Base interactions energy: -196.772 where: short stacking energy: -97.535 Base-Backbone interact. energy: -0.082 local terms energy: -99.912391 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -21.660 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -277.376486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.376486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.384907 (E_RNA) where: Base-Base interactions energy: -179.647 where: short stacking energy: -84.688 Base-Backbone interact. energy: -0.912 local terms energy: -98.826248 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -224.461580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.461580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.517107 (E_RNA) where: Base-Base interactions energy: -142.855 where: short stacking energy: -70.330 Base-Backbone interact. energy: -0.279 local terms energy: -81.383579 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -11.660 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: 471 Temperature: 1.050000 Total energy: -223.694058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.694058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.499939 (E_RNA) where: Base-Base interactions energy: -129.803 where: short stacking energy: -82.009 Base-Backbone interact. energy: -0.115 local terms energy: -95.582776 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -216.459603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.459603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.541233 (E_RNA) where: Base-Base interactions energy: -130.582 where: short stacking energy: -65.326 Base-Backbone interact. energy: 0.113 local terms energy: -86.072288 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -12.547 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: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -196.804163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.804163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.943565 (E_RNA) where: Base-Base interactions energy: -103.393 where: short stacking energy: -59.564 Base-Backbone interact. energy: -0.646 local terms energy: -92.904552 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -12.952 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: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -202.324242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.324242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.542012 (E_RNA) where: Base-Base interactions energy: -121.984 where: short stacking energy: -62.177 Base-Backbone interact. energy: -0.055 local terms energy: -80.503236 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -184.898294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.898294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.961974 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -62.113 Base-Backbone interact. energy: -0.243 local terms energy: -81.683279 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -168.573732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.573732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.613248 (E_RNA) where: Base-Base interactions energy: -97.229 where: short stacking energy: -47.831 Base-Backbone interact. energy: -0.068 local terms energy: -71.315930 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -5.584 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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -184.669788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.669788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.943142 (E_RNA) where: Base-Base interactions energy: -106.153 where: short stacking energy: -65.751 Base-Backbone interact. energy: -1.126 local terms energy: -77.664348 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -13.286 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: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -282.664978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.664978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.589778 (E_RNA) where: Base-Base interactions energy: -183.693 where: short stacking energy: -101.023 Base-Backbone interact. energy: -0.330 local terms energy: -101.566753 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -291.626019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.626019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.639531 (E_RNA) where: Base-Base interactions energy: -189.760 where: short stacking energy: -91.920 Base-Backbone interact. energy: -0.454 local terms energy: -101.425609 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -231.434195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.434195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.434195 (E_RNA) where: Base-Base interactions energy: -145.246 where: short stacking energy: -71.620 Base-Backbone interact. energy: -0.784 local terms energy: -85.404379 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -233.763039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.763039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.147988 (E_RNA) where: Base-Base interactions energy: -136.988 where: short stacking energy: -85.846 Base-Backbone interact. energy: 0.097 local terms energy: -98.257890 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -19.009 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: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -214.015016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.015016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.067943 (E_RNA) where: Base-Base interactions energy: -128.828 where: short stacking energy: -65.591 Base-Backbone interact. energy: -0.146 local terms energy: -85.093702 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -15.062 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: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -228.176392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.176392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.176392 (E_RNA) where: Base-Base interactions energy: -142.272 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.020 local terms energy: -85.884220 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -18.979 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: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -197.130058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.130058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.319395 (E_RNA) where: Base-Base interactions energy: -109.626 where: short stacking energy: -56.706 Base-Backbone interact. energy: -0.474 local terms energy: -87.219191 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -178.979777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.979777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.029866 (E_RNA) where: Base-Base interactions energy: -98.711 where: short stacking energy: -60.944 Base-Backbone interact. energy: -0.530 local terms energy: -79.788742 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -9.177 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -166.879561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.879561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.284072 (E_RNA) where: Base-Base interactions energy: -102.724 where: short stacking energy: -57.786 Base-Backbone interact. energy: -0.140 local terms energy: -64.420228 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -7.076 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: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -161.632618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.632618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.017341 (E_RNA) where: Base-Base interactions energy: -95.010 where: short stacking energy: -47.556 Base-Backbone interact. energy: -0.399 local terms energy: -67.608915 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -278.131615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.131615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.044029 (E_RNA) where: Base-Base interactions energy: -176.502 where: short stacking energy: -94.887 Base-Backbone interact. energy: -0.176 local terms energy: -103.365652 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -298.251091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.251091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.251091 (E_RNA) where: Base-Base interactions energy: -205.462 where: short stacking energy: -93.984 Base-Backbone interact. energy: -0.201 local terms energy: -92.588337 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -22.069 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: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -247.104169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.104169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.104169 (E_RNA) where: Base-Base interactions energy: -159.057 where: short stacking energy: -85.401 Base-Backbone interact. energy: -0.542 local terms energy: -87.504561 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -17.526 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: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -226.956304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.956304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.994563 (E_RNA) where: Base-Base interactions energy: -139.704 where: short stacking energy: -77.653 Base-Backbone interact. energy: 0.312 local terms energy: -87.601746 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -16.909 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: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -219.035596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.035596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.616316 (E_RNA) where: Base-Base interactions energy: -147.707 where: short stacking energy: -71.563 Base-Backbone interact. energy: -0.175 local terms energy: -73.734134 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -206.739293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.739293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.744149 (E_RNA) where: Base-Base interactions energy: -129.915 where: short stacking energy: -64.177 Base-Backbone interact. energy: -1.449 local terms energy: -75.379402 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -199.757887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.757887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.784735 (E_RNA) where: Base-Base interactions energy: -126.516 where: short stacking energy: -69.346 Base-Backbone interact. energy: 2.553 local terms energy: -75.822206 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -7.144 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: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -181.279407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.279407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.938390 (E_RNA) where: Base-Base interactions energy: -110.286 where: short stacking energy: -59.861 Base-Backbone interact. energy: -0.199 local terms energy: -72.453398 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -169.372496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.372496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.519216 (E_RNA) where: Base-Base interactions energy: -103.500 where: short stacking energy: -60.893 Base-Backbone interact. energy: 0.195 local terms energy: -66.214588 where: bonds (distance) C4'-P energy: -7.956 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -11.828 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: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -169.826148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.826148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.847209 (E_RNA) where: Base-Base interactions energy: -107.821 where: short stacking energy: -37.870 Base-Backbone interact. energy: -0.829 local terms energy: -61.197607 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -7.532 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: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -308.486817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.486817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.514597 (E_RNA) where: Base-Base interactions energy: -211.153 where: short stacking energy: -105.085 Base-Backbone interact. energy: -0.337 local terms energy: -97.024761 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -270.178046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.178046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.959364 (E_RNA) where: Base-Base interactions energy: -162.556 where: short stacking energy: -95.700 Base-Backbone interact. energy: -0.019 local terms energy: -109.385078 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -28.664 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: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -253.408988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.408988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.705896 (E_RNA) where: Base-Base interactions energy: -158.903 where: short stacking energy: -78.407 Base-Backbone interact. energy: -0.490 local terms energy: -94.313352 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -231.976073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.976073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.034952 (E_RNA) where: Base-Base interactions energy: -138.391 where: short stacking energy: -78.569 Base-Backbone interact. energy: -0.117 local terms energy: -93.527427 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -17.152 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: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -212.664578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.664578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.674857 (E_RNA) where: Base-Base interactions energy: -128.671 where: short stacking energy: -64.900 Base-Backbone interact. energy: -0.235 local terms energy: -83.768553 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -11.684 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -218.970721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.970721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.462319 (E_RNA) where: Base-Base interactions energy: -138.338 where: short stacking energy: -56.925 Base-Backbone interact. energy: -0.366 local terms energy: -82.758109 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -199.489275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.489275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.132891 (E_RNA) where: Base-Base interactions energy: -122.091 where: short stacking energy: -64.678 Base-Backbone interact. energy: -0.706 local terms energy: -79.335883 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -208.084426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.084426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.190934 (E_RNA) where: Base-Base interactions energy: -129.632 where: short stacking energy: -59.014 Base-Backbone interact. energy: -0.362 local terms energy: -78.197026 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -10.476 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: 474 Temperature: 1.300000 Total energy: -184.425299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.425299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.425299 (E_RNA) where: Base-Base interactions energy: -112.029 where: short stacking energy: -57.073 Base-Backbone interact. energy: 0.755 local terms energy: -73.151001 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -14.190 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: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -158.248106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.248106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.312743 (E_RNA) where: Base-Base interactions energy: -90.556 where: short stacking energy: -49.933 Base-Backbone interact. energy: -0.363 local terms energy: -67.393254 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -9.236 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: 475 Temperature: 0.900000 Total energy: -308.366125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.366125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.374276 (E_RNA) where: Base-Base interactions energy: -208.852 where: short stacking energy: -98.373 Base-Backbone interact. energy: -0.347 local terms energy: -99.174889 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -20.574 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: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -264.176812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.176812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.492204 (E_RNA) where: Base-Base interactions energy: -165.748 where: short stacking energy: -83.726 Base-Backbone interact. energy: -0.007 local terms energy: -98.736934 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -250.715541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.715541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.809356 (E_RNA) where: Base-Base interactions energy: -151.595 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.419 local terms energy: -101.795648 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -212.895391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.895391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.914679 (E_RNA) where: Base-Base interactions energy: -133.940 where: short stacking energy: -70.460 Base-Backbone interact. energy: -0.237 local terms energy: -78.737746 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -223.030290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.030290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.030290 (E_RNA) where: Base-Base interactions energy: -131.401 where: short stacking energy: -74.192 Base-Backbone interact. energy: -0.074 local terms energy: -91.555819 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -225.200729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.200729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.736834 (E_RNA) where: Base-Base interactions energy: -136.658 where: short stacking energy: -66.359 Base-Backbone interact. energy: -0.177 local terms energy: -90.902481 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -208.106035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.106035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.221915 (E_RNA) where: Base-Base interactions energy: -136.891 where: short stacking energy: -63.848 Base-Backbone interact. energy: -0.396 local terms energy: -72.935295 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -207.201403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.201403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.213962 (E_RNA) where: Base-Base interactions energy: -142.641 where: short stacking energy: -78.586 Base-Backbone interact. energy: 2.796 local terms energy: -67.368713 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -2.185 tors. eta vs tors. theta energy: -13.550 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: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -182.640484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.640484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.651624 (E_RNA) where: Base-Base interactions energy: -106.713 where: short stacking energy: -65.005 Base-Backbone interact. energy: -0.456 local terms energy: -75.481818 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -14.817 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: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -158.469784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.469784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.538288 (E_RNA) where: Base-Base interactions energy: -76.508 where: short stacking energy: -40.263 Base-Backbone interact. energy: -1.334 local terms energy: -80.695716 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -10.017 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: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -302.596174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.596174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.602465 (E_RNA) where: Base-Base interactions energy: -214.877 where: short stacking energy: -96.067 Base-Backbone interact. energy: -0.912 local terms energy: -86.813217 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -267.828000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.828000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.140819 (E_RNA) where: Base-Base interactions energy: -164.100 where: short stacking energy: -90.047 Base-Backbone interact. energy: -0.031 local terms energy: -104.009410 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -25.904 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: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -240.826745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.826745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.826745 (E_RNA) where: Base-Base interactions energy: -150.585 where: short stacking energy: -79.596 Base-Backbone interact. energy: -0.426 local terms energy: -89.816466 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -17.846 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -255.537381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.537381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.940946 (E_RNA) where: Base-Base interactions energy: -164.516 where: short stacking energy: -101.515 Base-Backbone interact. energy: -0.112 local terms energy: -93.312496 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 2.404 (S_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: 476 Temperature: 1.100000 Total energy: -193.410515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.410515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.106817 (E_RNA) where: Base-Base interactions energy: -117.377 where: short stacking energy: -59.338 Base-Backbone interact. energy: 0.590 local terms energy: -78.319654 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -186.024463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.024463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.148071 (E_RNA) where: Base-Base interactions energy: -107.981 where: short stacking energy: -62.138 Base-Backbone interact. energy: -0.736 local terms energy: -79.431083 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -12.657 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: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -194.040974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.040974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.048711 (E_RNA) where: Base-Base interactions energy: -109.076 where: short stacking energy: -55.277 Base-Backbone interact. energy: -0.131 local terms energy: -84.841027 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -9.533 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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -194.299306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.299306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.452014 (E_RNA) where: Base-Base interactions energy: -110.231 where: short stacking energy: -51.938 Base-Backbone interact. energy: -0.018 local terms energy: -85.203038 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -164.528369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.528369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.562570 (E_RNA) where: Base-Base interactions energy: -85.074 where: short stacking energy: -45.581 Base-Backbone interact. energy: -0.233 local terms energy: -79.255346 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -7.088 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: 476 Temperature: 1.350000 Total energy: -176.522753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.522753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.580142 (E_RNA) where: Base-Base interactions energy: -97.900 where: short stacking energy: -46.858 Base-Backbone interact. energy: 0.605 local terms energy: -79.285298 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -11.652 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: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -307.331598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.331598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.363692 (E_RNA) where: Base-Base interactions energy: -204.202 where: short stacking energy: -96.488 Base-Backbone interact. energy: 3.067 local terms energy: -106.228377 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -280.455962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.455962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.683264 (E_RNA) where: Base-Base interactions energy: -176.543 where: short stacking energy: -93.240 Base-Backbone interact. energy: -0.071 local terms energy: -104.069761 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -27.579 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: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -244.481485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.481485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.513680 (E_RNA) where: Base-Base interactions energy: -151.674 where: short stacking energy: -81.205 Base-Backbone interact. energy: -0.190 local terms energy: -92.649635 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -212.106630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.106630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.202639 (E_RNA) where: Base-Base interactions energy: -129.368 where: short stacking energy: -56.074 Base-Backbone interact. energy: 0.956 local terms energy: -85.790301 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -217.088064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.088064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.680567 (E_RNA) where: Base-Base interactions energy: -122.925 where: short stacking energy: -65.488 Base-Backbone interact. energy: 0.524 local terms energy: -96.279696 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -14.617 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: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -207.965595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.965595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.003044 (E_RNA) where: Base-Base interactions energy: -123.748 where: short stacking energy: -60.898 Base-Backbone interact. energy: -0.110 local terms energy: -84.145833 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -12.413 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: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -192.849074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.849074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.854170 (E_RNA) where: Base-Base interactions energy: -118.272 where: short stacking energy: -64.867 Base-Backbone interact. energy: -0.456 local terms energy: -77.126172 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -170.552490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.552490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.763786 (E_RNA) where: Base-Base interactions energy: -92.538 where: short stacking energy: -35.151 Base-Backbone interact. energy: -0.338 local terms energy: -77.887780 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -0.309 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: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -173.067980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.067980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.067980 (E_RNA) where: Base-Base interactions energy: -117.168 where: short stacking energy: -57.618 Base-Backbone interact. energy: 1.210 local terms energy: -57.110089 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -160.504444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.504444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.544637 (E_RNA) where: Base-Base interactions energy: -91.646 where: short stacking energy: -44.466 Base-Backbone interact. energy: -0.005 local terms energy: -68.893741 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -5.081 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: 478 Temperature: 0.900000 Total energy: -320.468295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.468295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.468295 (E_RNA) where: Base-Base interactions energy: -210.945 where: short stacking energy: -106.486 Base-Backbone interact. energy: -0.308 local terms energy: -109.215217 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -25.659 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: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -257.308171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.308171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.339857 (E_RNA) where: Base-Base interactions energy: -167.394 where: short stacking energy: -89.787 Base-Backbone interact. energy: -0.107 local terms energy: -89.839223 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -236.962828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.962828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.962828 (E_RNA) where: Base-Base interactions energy: -142.038 where: short stacking energy: -77.357 Base-Backbone interact. energy: -0.338 local terms energy: -94.586572 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -206.757341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.757341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.136717 (E_RNA) where: Base-Base interactions energy: -123.199 where: short stacking energy: -75.416 Base-Backbone interact. energy: -0.221 local terms energy: -85.716850 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -199.355565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.355565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.961919 (E_RNA) where: Base-Base interactions energy: -119.403 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.341 local terms energy: -81.218177 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -10.881 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: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -220.878615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.878615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.897065 (E_RNA) where: Base-Base interactions energy: -137.995 where: short stacking energy: -71.372 Base-Backbone interact. energy: -0.165 local terms energy: -82.737814 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -189.444630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.444630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.444630 (E_RNA) where: Base-Base interactions energy: -117.256 where: short stacking energy: -59.002 Base-Backbone interact. energy: -0.267 local terms energy: -71.921139 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -11.137 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: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -197.623384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.623384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.725066 (E_RNA) where: Base-Base interactions energy: -116.991 where: short stacking energy: -57.240 Base-Backbone interact. energy: -0.167 local terms energy: -80.567166 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -8.575 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: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -193.776506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.776506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.849559 (E_RNA) where: Base-Base interactions energy: -110.825 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.722 local terms energy: -82.301972 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -9.719 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -169.610220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.610220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.675785 (E_RNA) where: Base-Base interactions energy: -103.805 where: short stacking energy: -52.908 Base-Backbone interact. energy: 0.392 local terms energy: -66.263549 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -10.444 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -11.480 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: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -320.823132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.823132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.823132 (E_RNA) where: Base-Base interactions energy: -216.810 where: short stacking energy: -100.178 Base-Backbone interact. energy: 0.023 local terms energy: -104.036630 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -22.588 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: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -266.861160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.861160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.924562 (E_RNA) where: Base-Base interactions energy: -161.254 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.003 local terms energy: -105.666821 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -253.659183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.659183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.685881 (E_RNA) where: Base-Base interactions energy: -157.116 where: short stacking energy: -75.992 Base-Backbone interact. energy: -0.179 local terms energy: -96.391621 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -18.008 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: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -217.431712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.431712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.977460 (E_RNA) where: Base-Base interactions energy: -129.209 where: short stacking energy: -72.409 Base-Backbone interact. energy: -0.014 local terms energy: -89.754192 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -198.215474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.215474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.789172 (E_RNA) where: Base-Base interactions energy: -118.371 where: short stacking energy: -54.101 Base-Backbone interact. energy: 0.084 local terms energy: -82.502418 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -196.288020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.288020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.342441 (E_RNA) where: Base-Base interactions energy: -112.874 where: short stacking energy: -68.035 Base-Backbone interact. energy: -0.302 local terms energy: -83.167008 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -204.120021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.120021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.120021 (E_RNA) where: Base-Base interactions energy: -127.448 where: short stacking energy: -65.358 Base-Backbone interact. energy: 0.011 local terms energy: -76.682958 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -199.640970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.640970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.671290 (E_RNA) where: Base-Base interactions energy: -121.179 where: short stacking energy: -64.694 Base-Backbone interact. energy: -0.201 local terms energy: -78.291061 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -13.722 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: 479 Temperature: 1.300000 Total energy: -164.272507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.272507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.272507 (E_RNA) where: Base-Base interactions energy: -86.013 where: short stacking energy: -43.755 Base-Backbone interact. energy: -1.061 local terms energy: -77.199437 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -158.011021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.011021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.054560 (E_RNA) where: Base-Base interactions energy: -94.399 where: short stacking energy: -43.131 Base-Backbone interact. energy: -0.172 local terms energy: -63.483209 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -305.924119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.924119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.033454 (E_RNA) where: Base-Base interactions energy: -205.891 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.257 local terms energy: -99.885433 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -264.867200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.867200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.867200 (E_RNA) where: Base-Base interactions energy: -163.384 where: short stacking energy: -101.274 Base-Backbone interact. energy: -0.065 local terms energy: -101.418900 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -25.670 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: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -229.678657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.678657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.759399 (E_RNA) where: Base-Base interactions energy: -141.339 where: short stacking energy: -64.358 Base-Backbone interact. energy: -0.265 local terms energy: -90.155121 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -245.859424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.859424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.883029 (E_RNA) where: Base-Base interactions energy: -154.319 where: short stacking energy: -76.539 Base-Backbone interact. energy: -0.041 local terms energy: -91.522916 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -19.089 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: 480 Temperature: 1.100000 Total energy: -213.851681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.851681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.799868 (E_RNA) where: Base-Base interactions energy: -134.781 where: short stacking energy: -75.703 Base-Backbone interact. energy: -0.938 local terms energy: -79.081495 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -214.865699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.865699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.865699 (E_RNA) where: Base-Base interactions energy: -127.147 where: short stacking energy: -69.647 Base-Backbone interact. energy: -0.104 local terms energy: -87.613767 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -16.296 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -180.177376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.177376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.211245 (E_RNA) where: Base-Base interactions energy: -99.838 where: short stacking energy: -44.521 Base-Backbone interact. energy: -0.327 local terms energy: -80.046231 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -1.873 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -191.858851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.858851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.511751 (E_RNA) where: Base-Base interactions energy: -113.825 where: short stacking energy: -58.849 Base-Backbone interact. energy: -0.717 local terms energy: -78.969623 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -180.089198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.089198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.239552 (E_RNA) where: Base-Base interactions energy: -96.527 where: short stacking energy: -48.489 Base-Backbone interact. energy: -1.254 local terms energy: -82.458703 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -161.059622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.059622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.091145 (E_RNA) where: Base-Base interactions energy: -85.543 where: short stacking energy: -42.662 Base-Backbone interact. energy: -0.294 local terms energy: -75.253788 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -3.459 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: 481 Temperature: 0.900000 Total energy: -307.494344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.494344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.512845 (E_RNA) where: Base-Base interactions energy: -207.995 where: short stacking energy: -104.000 Base-Backbone interact. energy: -0.135 local terms energy: -99.382360 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -253.166917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.166917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.221459 (E_RNA) where: Base-Base interactions energy: -153.982 where: short stacking energy: -91.634 Base-Backbone interact. energy: -0.010 local terms energy: -99.228814 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -247.616333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.616333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.457264 (E_RNA) where: Base-Base interactions energy: -163.146 where: short stacking energy: -97.470 Base-Backbone interact. energy: -0.024 local terms energy: -87.287419 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -251.580622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.580622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.580622 (E_RNA) where: Base-Base interactions energy: -160.614 where: short stacking energy: -83.284 Base-Backbone interact. energy: -0.119 local terms energy: -90.847295 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -21.930 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: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -192.448843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.448843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.487790 (E_RNA) where: Base-Base interactions energy: -117.353 where: short stacking energy: -55.637 Base-Backbone interact. energy: -0.012 local terms energy: -75.123316 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -10.762 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: 481 Temperature: 1.150000 Total energy: -208.017221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.017221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.057807 (E_RNA) where: Base-Base interactions energy: -130.767 where: short stacking energy: -71.982 Base-Backbone interact. energy: -0.362 local terms energy: -76.929331 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -12.006 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -193.450432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.450432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.450432 (E_RNA) where: Base-Base interactions energy: -113.496 where: short stacking energy: -54.409 Base-Backbone interact. energy: -0.561 local terms energy: -79.393497 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -9.821 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: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -172.104288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.104288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.186698 (E_RNA) where: Base-Base interactions energy: -87.966 where: short stacking energy: -47.313 Base-Backbone interact. energy: -0.225 local terms energy: -83.995676 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -8.738 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: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -189.021613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.021613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.309726 (E_RNA) where: Base-Base interactions energy: -120.762 where: short stacking energy: -58.455 Base-Backbone interact. energy: -0.123 local terms energy: -68.424941 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -172.183931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.183931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.254360 (E_RNA) where: Base-Base interactions energy: -97.497 where: short stacking energy: -60.658 Base-Backbone interact. energy: -0.133 local terms energy: -74.625014 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -19.176 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: 482 Temperature: 0.900000 Total energy: -298.827174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.827174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.827174 (E_RNA) where: Base-Base interactions energy: -196.007 where: short stacking energy: -83.961 Base-Backbone interact. energy: -0.694 local terms energy: -102.126423 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -261.180906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.180906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.182166 (E_RNA) where: Base-Base interactions energy: -160.677 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.083 local terms energy: -100.422427 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -24.272 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: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -245.816390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.816390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.435194 (E_RNA) where: Base-Base interactions energy: -148.574 where: short stacking energy: -86.373 Base-Backbone interact. energy: -0.079 local terms energy: -99.781925 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -22.829 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: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -227.045675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.045675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.084328 (E_RNA) where: Base-Base interactions energy: -136.604 where: short stacking energy: -75.421 Base-Backbone interact. energy: -0.211 local terms energy: -90.269515 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -18.604 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: 482 Temperature: 1.100000 Total energy: -218.155345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.155345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.181273 (E_RNA) where: Base-Base interactions energy: -135.970 where: short stacking energy: -70.052 Base-Backbone interact. energy: -1.140 local terms energy: -81.071052 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -10.996 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: 482 Temperature: 1.150000 Total energy: -205.647074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.647074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.653110 (E_RNA) where: Base-Base interactions energy: -124.075 where: short stacking energy: -76.869 Base-Backbone interact. energy: -0.003 local terms energy: -81.574940 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -13.456 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: 482 Temperature: 1.200000 Total energy: -217.536140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.536140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.540646 (E_RNA) where: Base-Base interactions energy: -127.040 where: short stacking energy: -74.179 Base-Backbone interact. energy: -0.103 local terms energy: -90.397864 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -17.625 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: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -189.476208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.476208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.621139 (E_RNA) where: Base-Base interactions energy: -107.309 where: short stacking energy: -58.487 Base-Backbone interact. energy: 0.975 local terms energy: -83.286972 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -9.000 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: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -166.487276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.487276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.538840 (E_RNA) where: Base-Base interactions energy: -93.698 where: short stacking energy: -45.611 Base-Backbone interact. energy: -0.614 local terms energy: -72.226948 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -9.206 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: 482 Temperature: 1.350000 Total energy: -152.268022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.268022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.466437 (E_RNA) where: Base-Base interactions energy: -85.529 where: short stacking energy: -50.942 Base-Backbone interact. energy: 1.152 local terms energy: -68.089927 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -6.717 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: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -293.950957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.950957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.950957 (E_RNA) where: Base-Base interactions energy: -193.678 where: short stacking energy: -97.420 Base-Backbone interact. energy: -0.208 local terms energy: -100.064729 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -258.317199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.317199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.211817 (E_RNA) where: Base-Base interactions energy: -160.984 where: short stacking energy: -95.033 Base-Backbone interact. energy: -0.017 local terms energy: -99.210909 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -25.051 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: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -246.425310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.425310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.561621 (E_RNA) where: Base-Base interactions energy: -148.503 where: short stacking energy: -89.332 Base-Backbone interact. energy: -0.119 local terms energy: -97.939968 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -19.347 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: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -216.348709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.348709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.348709 (E_RNA) where: Base-Base interactions energy: -125.753 where: short stacking energy: -71.501 Base-Backbone interact. energy: -0.020 local terms energy: -90.575434 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -8.261 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -221.260474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.260474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.281582 (E_RNA) where: Base-Base interactions energy: -129.403 where: short stacking energy: -69.058 Base-Backbone interact. energy: -0.058 local terms energy: -91.820668 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -205.389557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.389557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.426290 (E_RNA) where: Base-Base interactions energy: -105.103 where: short stacking energy: -67.382 Base-Backbone interact. energy: -0.419 local terms energy: -99.903874 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -17.778 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: 483 Temperature: 1.200000 Total energy: -201.791531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.791531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.152231 (E_RNA) where: Base-Base interactions energy: -117.919 where: short stacking energy: -68.829 Base-Backbone interact. energy: -0.528 local terms energy: -83.704644 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -14.748 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: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -186.199811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.199811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.412737 (E_RNA) where: Base-Base interactions energy: -110.544 where: short stacking energy: -63.235 Base-Backbone interact. energy: -0.247 local terms energy: -75.621970 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -168.642783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.642783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.645763 (E_RNA) where: Base-Base interactions energy: -97.029 where: short stacking energy: -52.288 Base-Backbone interact. energy: -0.206 local terms energy: -71.410996 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -5.908 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: 483 Temperature: 1.350000 Total energy: -161.491075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.491075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.778874 (E_RNA) where: Base-Base interactions energy: -94.293 where: short stacking energy: -53.507 Base-Backbone interact. energy: -0.220 local terms energy: -68.265564 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -271.126198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.126198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.029862 (E_RNA) where: Base-Base interactions energy: -160.803 where: short stacking energy: -98.960 Base-Backbone interact. energy: -0.256 local terms energy: -111.970733 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -294.119102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.119102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.121071 (E_RNA) where: Base-Base interactions energy: -198.018 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.494 local terms energy: -95.609257 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -24.812 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: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -237.930507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.930507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.989444 (E_RNA) where: Base-Base interactions energy: -151.390 where: short stacking energy: -82.201 Base-Backbone interact. energy: -0.189 local terms energy: -86.410225 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -225.336605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.336605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.356523 (E_RNA) where: Base-Base interactions energy: -137.556 where: short stacking energy: -74.450 Base-Backbone interact. energy: -0.460 local terms energy: -87.340473 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -14.454 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -233.312081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.312081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.366616 (E_RNA) where: Base-Base interactions energy: -135.150 where: short stacking energy: -78.990 Base-Backbone interact. energy: 0.197 local terms energy: -98.414191 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -23.077 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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -202.024714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.024714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.259519 (E_RNA) where: Base-Base interactions energy: -120.796 where: short stacking energy: -50.225 Base-Backbone interact. energy: -0.504 local terms energy: -80.959380 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -6.434 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: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -198.825683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.825683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.911887 (E_RNA) where: Base-Base interactions energy: -123.765 where: short stacking energy: -59.804 Base-Backbone interact. energy: -0.365 local terms energy: -74.782179 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -197.956354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.956354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.516967 (E_RNA) where: Base-Base interactions energy: -121.324 where: short stacking energy: -77.357 Base-Backbone interact. energy: 0.564 local terms energy: -78.756181 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -180.102927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.102927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.213158 (E_RNA) where: Base-Base interactions energy: -114.174 where: short stacking energy: -48.133 Base-Backbone interact. energy: -0.027 local terms energy: -66.011900 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -173.575170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.575170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.817223 (E_RNA) where: Base-Base interactions energy: -104.807 where: short stacking energy: -52.630 Base-Backbone interact. energy: -0.130 local terms energy: -70.879778 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -273.509748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.509748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.509166 (E_RNA) where: Base-Base interactions energy: -167.549 where: short stacking energy: -93.218 Base-Backbone interact. energy: -0.142 local terms energy: -107.818761 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -29.284 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: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -292.242621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.242621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.301524 (E_RNA) where: Base-Base interactions energy: -198.688 where: short stacking energy: -89.921 Base-Backbone interact. energy: -0.011 local terms energy: -93.602360 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -22.593 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: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -244.981958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.981958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.181722 (E_RNA) where: Base-Base interactions energy: -151.126 where: short stacking energy: -84.041 Base-Backbone interact. energy: -0.097 local terms energy: -93.959363 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -18.432 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: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -230.712058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.712058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.814850 (E_RNA) where: Base-Base interactions energy: -146.831 where: short stacking energy: -87.103 Base-Backbone interact. energy: -0.111 local terms energy: -83.873424 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -217.046154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.046154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.046154 (E_RNA) where: Base-Base interactions energy: -141.633 where: short stacking energy: -74.453 Base-Backbone interact. energy: -0.107 local terms energy: -75.305915 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -185.717573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.717573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.872940 (E_RNA) where: Base-Base interactions energy: -119.513 where: short stacking energy: -66.288 Base-Backbone interact. energy: 0.083 local terms energy: -67.442378 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -197.510274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.510274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.579147 (E_RNA) where: Base-Base interactions energy: -122.193 where: short stacking energy: -57.969 Base-Backbone interact. energy: -1.128 local terms energy: -74.258520 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -183.012791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.012791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.111612 (E_RNA) where: Base-Base interactions energy: -104.103 where: short stacking energy: -48.957 Base-Backbone interact. energy: -0.267 local terms energy: -78.742457 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -14.776 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: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -167.586282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.586282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.731166 (E_RNA) where: Base-Base interactions energy: -100.873 where: short stacking energy: -47.022 Base-Backbone interact. energy: -0.357 local terms energy: -67.501487 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -1.664 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: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -170.422081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.422081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.337401 (E_RNA) where: Base-Base interactions energy: -108.987 where: short stacking energy: -57.519 Base-Backbone interact. energy: -0.135 local terms energy: -64.215074 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -312.017258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.017258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.018198 (E_RNA) where: Base-Base interactions energy: -211.964 where: short stacking energy: -92.122 Base-Backbone interact. energy: -0.629 local terms energy: -99.425723 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.764 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: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -268.047550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.047550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.807160 (E_RNA) where: Base-Base interactions energy: -163.546 where: short stacking energy: -101.530 Base-Backbone interact. energy: -0.020 local terms energy: -106.241452 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -259.011778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.011778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.054404 (E_RNA) where: Base-Base interactions energy: -153.014 where: short stacking energy: -91.844 Base-Backbone interact. energy: -0.717 local terms energy: -105.323188 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -257.735969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.735969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.736253 (E_RNA) where: Base-Base interactions energy: -156.963 where: short stacking energy: -94.096 Base-Backbone interact. energy: 0.608 local terms energy: -101.380623 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -227.359189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.359189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.375434 (E_RNA) where: Base-Base interactions energy: -139.313 where: short stacking energy: -86.450 Base-Backbone interact. energy: 0.502 local terms energy: -88.564697 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -210.088529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.088529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.091572 (E_RNA) where: Base-Base interactions energy: -128.678 where: short stacking energy: -64.250 Base-Backbone interact. energy: -0.065 local terms energy: -81.348861 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -12.577 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -184.912721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.912721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.958635 (E_RNA) where: Base-Base interactions energy: -101.209 where: short stacking energy: -56.816 Base-Backbone interact. energy: -0.384 local terms energy: -83.365677 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -9.387 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: 486 Temperature: 1.250000 Total energy: -197.642819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.642819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.748933 (E_RNA) where: Base-Base interactions energy: -120.504 where: short stacking energy: -69.332 Base-Backbone interact. energy: -0.127 local terms energy: -77.117908 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -16.042 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: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -165.071889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.071889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.087831 (E_RNA) where: Base-Base interactions energy: -100.780 where: short stacking energy: -58.027 Base-Backbone interact. energy: -0.498 local terms energy: -63.810048 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -9.877 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -6.751 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: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -183.239407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.239407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.436237 (E_RNA) where: Base-Base interactions energy: -112.001 where: short stacking energy: -56.238 Base-Backbone interact. energy: -1.024 local terms energy: -70.410585 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -11.790 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: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -309.785811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.785811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.871929 (E_RNA) where: Base-Base interactions energy: -207.679 where: short stacking energy: -99.904 Base-Backbone interact. energy: -0.729 local terms energy: -101.463064 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -23.041 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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -246.029737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.029737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.658997 (E_RNA) where: Base-Base interactions energy: -150.411 where: short stacking energy: -82.767 Base-Backbone interact. energy: -0.118 local terms energy: -97.130087 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -247.484184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.484184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.501178 (E_RNA) where: Base-Base interactions energy: -149.138 where: short stacking energy: -82.542 Base-Backbone interact. energy: -0.465 local terms energy: -97.898620 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -229.726527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.726527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.763833 (E_RNA) where: Base-Base interactions energy: -139.080 where: short stacking energy: -82.511 Base-Backbone interact. energy: -0.265 local terms energy: -90.419485 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -205.026122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.026122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.026122 (E_RNA) where: Base-Base interactions energy: -124.783 where: short stacking energy: -75.825 Base-Backbone interact. energy: -0.828 local terms energy: -79.415052 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -205.494474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.494474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.591440 (E_RNA) where: Base-Base interactions energy: -127.520 where: short stacking energy: -64.091 Base-Backbone interact. energy: -0.387 local terms energy: -77.684554 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -14.299 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: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -200.400116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.400116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.981542 (E_RNA) where: Base-Base interactions energy: -117.999 where: short stacking energy: -68.858 Base-Backbone interact. energy: -0.091 local terms energy: -83.891126 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -14.257 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: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -178.910724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.910724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.936709 (E_RNA) where: Base-Base interactions energy: -107.747 where: short stacking energy: -65.665 Base-Backbone interact. energy: -0.258 local terms energy: -70.931673 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -10.352 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: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -171.338098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.338098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.368672 (E_RNA) where: Base-Base interactions energy: -93.476 where: short stacking energy: -52.768 Base-Backbone interact. energy: -0.330 local terms energy: -77.562510 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -11.466 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -192.886128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.886128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.947562 (E_RNA) where: Base-Base interactions energy: -113.442 where: short stacking energy: -60.277 Base-Backbone interact. energy: -0.938 local terms energy: -78.567707 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -13.927 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: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -313.888027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.888027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.890595 (E_RNA) where: Base-Base interactions energy: -215.917 where: short stacking energy: -100.771 Base-Backbone interact. energy: -0.722 local terms energy: -97.251805 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -241.790670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.790670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.012420 (E_RNA) where: Base-Base interactions energy: -142.465 where: short stacking energy: -86.181 Base-Backbone interact. energy: 0.131 local terms energy: -100.678364 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -21.117 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: 488 Temperature: 1.000000 Total energy: -221.912759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.912759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.995481 (E_RNA) where: Base-Base interactions energy: -131.574 where: short stacking energy: -77.147 Base-Backbone interact. energy: -0.101 local terms energy: -90.320475 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -14.412 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: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -226.570372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.570372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.623395 (E_RNA) where: Base-Base interactions energy: -138.836 where: short stacking energy: -80.077 Base-Backbone interact. energy: -0.336 local terms energy: -87.450937 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -239.551306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.551306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.551306 (E_RNA) where: Base-Base interactions energy: -141.329 where: short stacking energy: -83.691 Base-Backbone interact. energy: -0.026 local terms energy: -98.196409 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -206.377475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.377475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.463787 (E_RNA) where: Base-Base interactions energy: -117.024 where: short stacking energy: -59.221 Base-Backbone interact. energy: -0.137 local terms energy: -89.302504 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -12.337 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -192.751408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.751408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.751408 (E_RNA) where: Base-Base interactions energy: -121.645 where: short stacking energy: -65.252 Base-Backbone interact. energy: -0.080 local terms energy: -71.026791 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -167.080245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.080245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.272563 (E_RNA) where: Base-Base interactions energy: -103.736 where: short stacking energy: -47.679 Base-Backbone interact. energy: 1.114 local terms energy: -64.650590 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -194.069832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.069832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.069832 (E_RNA) where: Base-Base interactions energy: -116.853 where: short stacking energy: -55.885 Base-Backbone interact. energy: -0.131 local terms energy: -77.085852 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -14.021 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: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -166.813265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.813265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.570534 (E_RNA) where: Base-Base interactions energy: -107.239 where: short stacking energy: -54.452 Base-Backbone interact. energy: -0.117 local terms energy: -61.214158 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -3.431 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: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -313.638707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.638707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.638707 (E_RNA) where: Base-Base interactions energy: -214.750 where: short stacking energy: -100.870 Base-Backbone interact. energy: -0.491 local terms energy: -98.397461 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -257.876004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.876004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.976230 (E_RNA) where: Base-Base interactions energy: -150.037 where: short stacking energy: -98.203 Base-Backbone interact. energy: -0.279 local terms energy: -109.659898 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -237.461548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.461548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.515950 (E_RNA) where: Base-Base interactions energy: -141.007 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.101 local terms energy: -96.407002 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -252.381537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.381537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.381537 (E_RNA) where: Base-Base interactions energy: -152.495 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.105 local terms energy: -99.781928 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -232.203904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.203904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.203904 (E_RNA) where: Base-Base interactions energy: -139.821 where: short stacking energy: -77.277 Base-Backbone interact. energy: 0.010 local terms energy: -92.393706 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -15.344 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: 489 Temperature: 1.150000 Total energy: -211.783290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.783290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.783290 (E_RNA) where: Base-Base interactions energy: -123.901 where: short stacking energy: -60.486 Base-Backbone interact. energy: -0.124 local terms energy: -87.758433 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -14.454 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: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -194.223705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.223705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.247537 (E_RNA) where: Base-Base interactions energy: -111.851 where: short stacking energy: -50.193 Base-Backbone interact. energy: -0.906 local terms energy: -81.490443 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -181.098868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.098868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.255061 (E_RNA) where: Base-Base interactions energy: -118.750 where: short stacking energy: -56.128 Base-Backbone interact. energy: -0.928 local terms energy: -61.576484 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -1.796 tors. eta vs tors. theta energy: -5.048 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: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -172.077609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.077609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.077609 (E_RNA) where: Base-Base interactions energy: -91.018 where: short stacking energy: -49.482 Base-Backbone interact. energy: -0.135 local terms energy: -80.923968 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -15.057 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: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -152.437207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.437207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.679331 (E_RNA) where: Base-Base interactions energy: -88.322 where: short stacking energy: -45.222 Base-Backbone interact. energy: -0.458 local terms energy: -63.899621 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -3.769 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: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -309.430120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.430120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.430120 (E_RNA) where: Base-Base interactions energy: -209.085 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.230 local terms energy: -100.115236 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -23.454 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: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -255.814658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.814658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.905932 (E_RNA) where: Base-Base interactions energy: -151.341 where: short stacking energy: -95.703 Base-Backbone interact. energy: 0.529 local terms energy: -108.094637 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -248.752456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.752456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.796953 (E_RNA) where: Base-Base interactions energy: -156.859 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.684 local terms energy: -91.253652 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -26.671 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: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -240.286498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.286498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.292635 (E_RNA) where: Base-Base interactions energy: -152.230 where: short stacking energy: -87.434 Base-Backbone interact. energy: -0.076 local terms energy: -87.987152 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -23.139 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: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -229.593167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.593167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.632266 (E_RNA) where: Base-Base interactions energy: -138.149 where: short stacking energy: -76.587 Base-Backbone interact. energy: -0.063 local terms energy: -91.419808 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -19.496 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: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -191.097825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.097825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.173942 (E_RNA) where: Base-Base interactions energy: -102.115 where: short stacking energy: -59.387 Base-Backbone interact. energy: -0.410 local terms energy: -88.648970 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -196.911027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.911027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.958819 (E_RNA) where: Base-Base interactions energy: -124.783 where: short stacking energy: -63.390 Base-Backbone interact. energy: -0.060 local terms energy: -72.115802 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -7.369 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -199.869947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.869947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.874801 (E_RNA) where: Base-Base interactions energy: -113.739 where: short stacking energy: -59.522 Base-Backbone interact. energy: -0.146 local terms energy: -85.990199 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -15.589 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: 490 Temperature: 1.300000 Total energy: -186.051143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.051143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.051143 (E_RNA) where: Base-Base interactions energy: -109.361 where: short stacking energy: -46.462 Base-Backbone interact. energy: 2.017 local terms energy: -78.707005 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -7.972 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: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -163.020610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.020610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.256922 (E_RNA) where: Base-Base interactions energy: -95.044 where: short stacking energy: -35.194 Base-Backbone interact. energy: -0.193 local terms energy: -68.020096 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -5.451 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: 491 Temperature: 0.900000 Total energy: -315.613676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.613676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.636088 (E_RNA) where: Base-Base interactions energy: -218.999 where: short stacking energy: -97.731 Base-Backbone interact. energy: -0.736 local terms energy: -95.900770 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -254.440225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.440225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.679692 (E_RNA) where: Base-Base interactions energy: -155.567 where: short stacking energy: -93.743 Base-Backbone interact. energy: -0.006 local terms energy: -101.106767 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -249.493139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.493139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.504574 (E_RNA) where: Base-Base interactions energy: -152.049 where: short stacking energy: -88.406 Base-Backbone interact. energy: -0.358 local terms energy: -97.098128 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -24.224 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: 491 Temperature: 1.050000 Total energy: -239.885192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.885192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.885192 (E_RNA) where: Base-Base interactions energy: -146.652 where: short stacking energy: -71.138 Base-Backbone interact. energy: 0.223 local terms energy: -93.456608 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -234.928668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.928668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.974674 (E_RNA) where: Base-Base interactions energy: -148.924 where: short stacking energy: -78.561 Base-Backbone interact. energy: -0.126 local terms energy: -85.924952 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -211.086075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.086075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.172995 (E_RNA) where: Base-Base interactions energy: -129.862 where: short stacking energy: -61.480 Base-Backbone interact. energy: -0.135 local terms energy: -81.175869 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -18.135 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: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -200.791216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.791216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.795102 (E_RNA) where: Base-Base interactions energy: -114.565 where: short stacking energy: -59.591 Base-Backbone interact. energy: -0.114 local terms energy: -86.116081 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -11.619 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: 491 Temperature: 1.250000 Total energy: -172.414718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.414718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.114038 (E_RNA) where: Base-Base interactions energy: -101.710 where: short stacking energy: -60.491 Base-Backbone interact. energy: -0.060 local terms energy: -72.344583 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -9.693 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -178.546308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.546308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.555882 (E_RNA) where: Base-Base interactions energy: -101.206 where: short stacking energy: -51.179 Base-Backbone interact. energy: -0.399 local terms energy: -76.950866 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -2.048 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: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -156.720188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.720188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.859651 (E_RNA) where: Base-Base interactions energy: -93.722 where: short stacking energy: -46.307 Base-Backbone interact. energy: 1.883 local terms energy: -65.021343 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -273.061160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.061160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.879617 (E_RNA) where: Base-Base interactions energy: -166.110 where: short stacking energy: -99.132 Base-Backbone interact. energy: -0.040 local terms energy: -108.729628 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -300.691334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.691334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.691334 (E_RNA) where: Base-Base interactions energy: -194.447 where: short stacking energy: -93.106 Base-Backbone interact. energy: -0.117 local terms energy: -106.127408 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -249.250500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.250500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.312428 (E_RNA) where: Base-Base interactions energy: -157.409 where: short stacking energy: -86.841 Base-Backbone interact. energy: -0.023 local terms energy: -91.880495 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -19.660 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: 492 Temperature: 1.050000 Total energy: -244.614289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.614289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.644913 (E_RNA) where: Base-Base interactions energy: -148.681 where: short stacking energy: -89.488 Base-Backbone interact. energy: -0.073 local terms energy: -95.890790 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -193.478607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.478607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.478607 (E_RNA) where: Base-Base interactions energy: -109.381 where: short stacking energy: -59.519 Base-Backbone interact. energy: -0.467 local terms energy: -83.630978 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -216.079730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.079730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.079730 (E_RNA) where: Base-Base interactions energy: -128.594 where: short stacking energy: -73.650 Base-Backbone interact. energy: 0.263 local terms energy: -87.749267 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -211.791749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.791749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.840788 (E_RNA) where: Base-Base interactions energy: -133.668 where: short stacking energy: -60.402 Base-Backbone interact. energy: -0.305 local terms energy: -77.867322 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -181.711827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.711827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.968573 (E_RNA) where: Base-Base interactions energy: -107.380 where: short stacking energy: -59.951 Base-Backbone interact. energy: 0.439 local terms energy: -77.028159 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 2.257 (S_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: 492 Temperature: 1.300000 Total energy: -184.795775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.795775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.514158 (E_RNA) where: Base-Base interactions energy: -114.036 where: short stacking energy: -65.528 Base-Backbone interact. energy: -0.101 local terms energy: -72.377315 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -162.403895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.403895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.497082 (E_RNA) where: Base-Base interactions energy: -91.465 where: short stacking energy: -49.171 Base-Backbone interact. energy: -0.295 local terms energy: -70.737393 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -274.244767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.244767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.865140 (E_RNA) where: Base-Base interactions energy: -174.518 where: short stacking energy: -115.716 Base-Backbone interact. energy: -0.021 local terms energy: -102.326683 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -291.897629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.897629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.919000 (E_RNA) where: Base-Base interactions energy: -189.293 where: short stacking energy: -99.414 Base-Backbone interact. energy: -0.147 local terms energy: -102.479000 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -255.297174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.297174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.342114 (E_RNA) where: Base-Base interactions energy: -150.561 where: short stacking energy: -89.059 Base-Backbone interact. energy: -0.026 local terms energy: -104.754917 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -213.599125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.599125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.973896 (E_RNA) where: Base-Base interactions energy: -126.420 where: short stacking energy: -64.301 Base-Backbone interact. energy: -0.364 local terms energy: -89.189820 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -227.495361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.495361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.561774 (E_RNA) where: Base-Base interactions energy: -136.344 where: short stacking energy: -74.521 Base-Backbone interact. energy: -0.921 local terms energy: -90.296035 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -16.025 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: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -215.410374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.410374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.459735 (E_RNA) where: Base-Base interactions energy: -130.140 where: short stacking energy: -66.740 Base-Backbone interact. energy: 0.118 local terms energy: -85.437399 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -16.609 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: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -198.201426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.201426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.201846 (E_RNA) where: Base-Base interactions energy: -112.800 where: short stacking energy: -59.116 Base-Backbone interact. energy: -0.216 local terms energy: -85.185709 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -12.919 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: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -193.166428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.166428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.497301 (E_RNA) where: Base-Base interactions energy: -113.337 where: short stacking energy: -62.390 Base-Backbone interact. energy: -0.061 local terms energy: -82.098993 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -164.253537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.253537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.718063 (E_RNA) where: Base-Base interactions energy: -94.817 where: short stacking energy: -49.800 Base-Backbone interact. energy: -0.197 local terms energy: -70.704227 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -1.335 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: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -159.653252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.653252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.668583 (E_RNA) where: Base-Base interactions energy: -91.447 where: short stacking energy: -41.039 Base-Backbone interact. energy: -0.185 local terms energy: -68.036170 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -4.576 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: 494 Temperature: 0.900000 Total energy: -304.318136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.318136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.332835 (E_RNA) where: Base-Base interactions energy: -197.307 where: short stacking energy: -95.149 Base-Backbone interact. energy: -0.035 local terms energy: -106.991273 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -257.273411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.273411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.295375 (E_RNA) where: Base-Base interactions energy: -154.270 where: short stacking energy: -85.944 Base-Backbone interact. energy: -0.040 local terms energy: -104.985956 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -236.762282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.762282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.165596 (E_RNA) where: Base-Base interactions energy: -147.475 where: short stacking energy: -83.485 Base-Backbone interact. energy: -0.068 local terms energy: -91.623040 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -239.914441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.914441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.921215 (E_RNA) where: Base-Base interactions energy: -138.217 where: short stacking energy: -73.729 Base-Backbone interact. energy: -0.015 local terms energy: -101.689622 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -21.651 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: 494 Temperature: 1.100000 Total energy: -237.714606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.714606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.762713 (E_RNA) where: Base-Base interactions energy: -155.043 where: short stacking energy: -85.042 Base-Backbone interact. energy: -0.161 local terms energy: -82.558444 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -17.280 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: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -202.716378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.716378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.716378 (E_RNA) where: Base-Base interactions energy: -112.927 where: short stacking energy: -56.202 Base-Backbone interact. energy: -0.148 local terms energy: -89.641798 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -16.807 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: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -182.104969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.104969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.259588 (E_RNA) where: Base-Base interactions energy: -104.040 where: short stacking energy: -59.929 Base-Backbone interact. energy: -0.161 local terms energy: -79.059468 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -206.209424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.209424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.209424 (E_RNA) where: Base-Base interactions energy: -113.905 where: short stacking energy: -57.714 Base-Backbone interact. energy: -1.079 local terms energy: -91.226347 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -13.988 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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -184.259166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.259166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.260296 (E_RNA) where: Base-Base interactions energy: -117.706 where: short stacking energy: -56.930 Base-Backbone interact. energy: -0.224 local terms energy: -66.330017 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -6.125 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: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -166.644340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.644340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.650880 (E_RNA) where: Base-Base interactions energy: -88.058 where: short stacking energy: -42.420 Base-Backbone interact. energy: -0.287 local terms energy: -78.305991 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -5.182 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: 495 Temperature: 0.900000 Total energy: -300.413676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.413676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.413676 (E_RNA) where: Base-Base interactions energy: -201.257 where: short stacking energy: -99.779 Base-Backbone interact. energy: -0.386 local terms energy: -98.771451 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -267.060807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.060807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.175581 (E_RNA) where: Base-Base interactions energy: -165.191 where: short stacking energy: -100.875 Base-Backbone interact. energy: -0.007 local terms energy: -103.977768 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 2.115 (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: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -230.154285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.154285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.427394 (E_RNA) where: Base-Base interactions energy: -134.132 where: short stacking energy: -83.446 Base-Backbone interact. energy: -0.174 local terms energy: -97.121341 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -20.031 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: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -229.048009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.048009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.064188 (E_RNA) where: Base-Base interactions energy: -139.176 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.101 local terms energy: -89.787464 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -211.909414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.909414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.961376 (E_RNA) where: Base-Base interactions energy: -132.022 where: short stacking energy: -63.318 Base-Backbone interact. energy: -0.047 local terms energy: -79.892938 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -15.700 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: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -204.198927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.198927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.223114 (E_RNA) where: Base-Base interactions energy: -128.084 where: short stacking energy: -65.596 Base-Backbone interact. energy: -0.836 local terms energy: -75.302321 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -10.695 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -196.366954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.366954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.903758 (E_RNA) where: Base-Base interactions energy: -113.012 where: short stacking energy: -57.167 Base-Backbone interact. energy: 0.263 local terms energy: -86.155319 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -8.901 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: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -196.085880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.085880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.085880 (E_RNA) where: Base-Base interactions energy: -125.207 where: short stacking energy: -62.235 Base-Backbone interact. energy: -0.225 local terms energy: -70.654033 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -203.332541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.332541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.491503 (E_RNA) where: Base-Base interactions energy: -113.911 where: short stacking energy: -64.816 Base-Backbone interact. energy: -1.002 local terms energy: -88.578998 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -14.664 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: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -159.184612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.184612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.184612 (E_RNA) where: Base-Base interactions energy: -96.521 where: short stacking energy: -52.082 Base-Backbone interact. energy: -0.126 local terms energy: -62.537658 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -6.096 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: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -296.276958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.276958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.276958 (E_RNA) where: Base-Base interactions energy: -194.234 where: short stacking energy: -101.730 Base-Backbone interact. energy: -0.851 local terms energy: -101.191776 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -23.992 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: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -253.931352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.931352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.318146 (E_RNA) where: Base-Base interactions energy: -154.321 where: short stacking energy: -98.475 Base-Backbone interact. energy: -0.018 local terms energy: -101.979471 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 2.387 (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: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -241.427783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.427783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.509323 (E_RNA) where: Base-Base interactions energy: -151.842 where: short stacking energy: -89.025 Base-Backbone interact. energy: -0.254 local terms energy: -91.413456 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -236.726372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.726372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.749726 (E_RNA) where: Base-Base interactions energy: -145.435 where: short stacking energy: -70.354 Base-Backbone interact. energy: -0.170 local terms energy: -91.144545 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -230.338776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.338776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.645443 (E_RNA) where: Base-Base interactions energy: -155.870 where: short stacking energy: -77.918 Base-Backbone interact. energy: -0.103 local terms energy: -74.672855 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -201.496436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.496436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.793832 (E_RNA) where: Base-Base interactions energy: -116.566 where: short stacking energy: -68.404 Base-Backbone interact. energy: -0.804 local terms energy: -86.423584 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 2.297 (S_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: 496 Temperature: 1.200000 Total energy: -214.284534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.284534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.294200 (E_RNA) where: Base-Base interactions energy: -133.505 where: short stacking energy: -65.568 Base-Backbone interact. energy: -0.310 local terms energy: -80.478786 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -178.154040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.154040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.116708 (E_RNA) where: Base-Base interactions energy: -110.534 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.219 local terms energy: -69.364010 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -7.945 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: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -183.857097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.857097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.977457 (E_RNA) where: Base-Base interactions energy: -101.545 where: short stacking energy: -54.557 Base-Backbone interact. energy: -0.054 local terms energy: -82.378475 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -164.791594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.791594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.589633 (E_RNA) where: Base-Base interactions energy: -110.538 where: short stacking energy: -52.360 Base-Backbone interact. energy: -0.346 local terms energy: -56.705779 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 2.798 (S_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: 497 Temperature: 0.900000 Total energy: -308.408850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.408850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.388856 (E_RNA) where: Base-Base interactions energy: -214.964 where: short stacking energy: -90.169 Base-Backbone interact. energy: 0.555 local terms energy: -95.980487 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -251.956658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.956658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.680543 (E_RNA) where: Base-Base interactions energy: -149.711 where: short stacking energy: -82.164 Base-Backbone interact. energy: -0.004 local terms energy: -103.965405 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -23.225 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: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -251.881466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.881466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.887941 (E_RNA) where: Base-Base interactions energy: -150.325 where: short stacking energy: -84.923 Base-Backbone interact. energy: -0.566 local terms energy: -102.996495 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -22.443 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: 497 Temperature: 1.050000 Total energy: -234.663489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.663489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.663489 (E_RNA) where: Base-Base interactions energy: -148.683 where: short stacking energy: -72.239 Base-Backbone interact. energy: -0.106 local terms energy: -85.875113 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -13.792 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -217.530385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.530385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.599993 (E_RNA) where: Base-Base interactions energy: -133.739 where: short stacking energy: -66.810 Base-Backbone interact. energy: -0.751 local terms energy: -83.110088 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -10.363 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: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -220.003288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.003288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.232112 (E_RNA) where: Base-Base interactions energy: -135.643 where: short stacking energy: -61.275 Base-Backbone interact. energy: -0.370 local terms energy: -84.219247 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -6.311 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: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -189.394538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.394538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.900674 (E_RNA) where: Base-Base interactions energy: -117.249 where: short stacking energy: -65.929 Base-Backbone interact. energy: -0.070 local terms energy: -73.582182 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -18.123 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: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -171.871373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.871373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.890426 (E_RNA) where: Base-Base interactions energy: -95.733 where: short stacking energy: -53.512 Base-Backbone interact. energy: -0.065 local terms energy: -76.092631 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -157.123394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.123394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.123394 (E_RNA) where: Base-Base interactions energy: -93.826 where: short stacking energy: -48.044 Base-Backbone interact. energy: -0.244 local terms energy: -63.053377 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -7.040 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: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -166.649186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.649186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.468863 (E_RNA) where: Base-Base interactions energy: -104.429 where: short stacking energy: -44.574 Base-Backbone interact. energy: 0.187 local terms energy: -64.226327 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -11.897 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: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -302.778606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.778606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.213856 (E_RNA) where: Base-Base interactions energy: -203.880 where: short stacking energy: -90.939 Base-Backbone interact. energy: 0.229 local terms energy: -101.563593 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -245.871483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.871483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.664665 (E_RNA) where: Base-Base interactions energy: -153.943 where: short stacking energy: -91.188 Base-Backbone interact. energy: -0.093 local terms energy: -94.628103 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -236.235360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.235360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.235360 (E_RNA) where: Base-Base interactions energy: -141.542 where: short stacking energy: -92.583 Base-Backbone interact. energy: -0.153 local terms energy: -94.540519 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -21.807 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: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -230.830874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.830874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.072131 (E_RNA) where: Base-Base interactions energy: -141.209 where: short stacking energy: -75.997 Base-Backbone interact. energy: 1.064 local terms energy: -92.926689 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -234.093804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.093804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.093804 (E_RNA) where: Base-Base interactions energy: -155.567 where: short stacking energy: -61.154 Base-Backbone interact. energy: 1.008 local terms energy: -79.535442 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -15.685 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: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -214.959524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.959524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.000487 (E_RNA) where: Base-Base interactions energy: -130.559 where: short stacking energy: -72.251 Base-Backbone interact. energy: 0.461 local terms energy: -84.902225 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -18.594 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: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -184.120962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.120962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.198834 (E_RNA) where: Base-Base interactions energy: -116.077 where: short stacking energy: -52.554 Base-Backbone interact. energy: -0.610 local terms energy: -67.511729 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -172.754640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.754640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.841574 (E_RNA) where: Base-Base interactions energy: -110.413 where: short stacking energy: -52.120 Base-Backbone interact. energy: -0.519 local terms energy: -61.910166 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: -0.167 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -175.104750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.104750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.135471 (E_RNA) where: Base-Base interactions energy: -107.979 where: short stacking energy: -53.715 Base-Backbone interact. energy: -0.396 local terms energy: -66.760470 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -6.555 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: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -149.784415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.784415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.793878 (E_RNA) where: Base-Base interactions energy: -92.053 where: short stacking energy: -50.393 Base-Backbone interact. energy: -0.884 local terms energy: -56.857191 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -4.128 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: 499 Temperature: 0.900000 Total energy: -306.879879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.879879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.870157 (E_RNA) where: Base-Base interactions energy: -202.948 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.971 local terms energy: -104.951748 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -18.773 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: 499 Temperature: 0.950000 Total energy: -254.713776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.713776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.268357 (E_RNA) where: Base-Base interactions energy: -166.625 where: short stacking energy: -90.914 Base-Backbone interact. energy: -0.058 local terms energy: -89.585378 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -22.044 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: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -246.765420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.765420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.765420 (E_RNA) where: Base-Base interactions energy: -150.053 where: short stacking energy: -76.098 Base-Backbone interact. energy: -0.034 local terms energy: -96.678551 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -17.659 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: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -235.924390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.924390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.945964 (E_RNA) where: Base-Base interactions energy: -150.924 where: short stacking energy: -73.298 Base-Backbone interact. energy: -0.523 local terms energy: -84.498805 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -238.794320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.794320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.267031 (E_RNA) where: Base-Base interactions energy: -149.069 where: short stacking energy: -83.310 Base-Backbone interact. energy: 0.041 local terms energy: -91.239434 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -198.044803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.044803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.109820 (E_RNA) where: Base-Base interactions energy: -114.491 where: short stacking energy: -75.038 Base-Backbone interact. energy: -0.065 local terms energy: -83.553780 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -181.829254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.829254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.079916 (E_RNA) where: Base-Base interactions energy: -104.266 where: short stacking energy: -56.891 Base-Backbone interact. energy: -1.066 local terms energy: -76.748517 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -173.748530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.748530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.748530 (E_RNA) where: Base-Base interactions energy: -96.285 where: short stacking energy: -54.652 Base-Backbone interact. energy: -0.145 local terms energy: -77.317827 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -184.644141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.644141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.761430 (E_RNA) where: Base-Base interactions energy: -116.507 where: short stacking energy: -54.950 Base-Backbone interact. energy: -1.994 local terms energy: -66.259969 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -7.277 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: 499 Temperature: 1.350000 Total energy: -178.180069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.180069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.230091 (E_RNA) where: Base-Base interactions energy: -120.038 where: short stacking energy: -55.734 Base-Backbone interact. energy: 0.004 local terms energy: -58.196586 where: bonds (distance) C4'-P energy: -9.285 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -2.970 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -303.584870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.584870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.813253 (E_RNA) where: Base-Base interactions energy: -200.910 where: short stacking energy: -85.843 Base-Backbone interact. energy: -0.180 local terms energy: -104.723733 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -21.196 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: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -283.218603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.218603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.823264 (E_RNA) where: Base-Base interactions energy: -176.924 where: short stacking energy: -97.856 Base-Backbone interact. energy: -0.081 local terms energy: -107.817514 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -252.885557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.885557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.885557 (E_RNA) where: Base-Base interactions energy: -157.340 where: short stacking energy: -89.834 Base-Backbone interact. energy: -0.054 local terms energy: -95.492190 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -23.524 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: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -240.304074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.304074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.395684 (E_RNA) where: Base-Base interactions energy: -160.311 where: short stacking energy: -80.356 Base-Backbone interact. energy: -0.151 local terms energy: -79.933927 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -18.306 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: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -192.674635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.674635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.101161 (E_RNA) where: Base-Base interactions energy: -113.120 where: short stacking energy: -57.937 Base-Backbone interact. energy: -0.116 local terms energy: -81.865578 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -192.377567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.377567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.585547 (E_RNA) where: Base-Base interactions energy: -115.849 where: short stacking energy: -62.272 Base-Backbone interact. energy: -0.362 local terms energy: -78.374831 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -10.926 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -187.710242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.710242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.727789 (E_RNA) where: Base-Base interactions energy: -113.934 where: short stacking energy: -62.365 Base-Backbone interact. energy: 0.023 local terms energy: -75.816778 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -11.654 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: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -204.085327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.085327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.274213 (E_RNA) where: Base-Base interactions energy: -130.400 where: short stacking energy: -62.415 Base-Backbone interact. energy: -0.273 local terms energy: -73.601043 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -182.506736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.506736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.622264 (E_RNA) where: Base-Base interactions energy: -99.218 where: short stacking energy: -49.626 Base-Backbone interact. energy: -0.615 local terms energy: -82.790231 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -6.135 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: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -187.724108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.724108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.790146 (E_RNA) where: Base-Base interactions energy: -107.160 where: short stacking energy: -54.970 Base-Backbone interact. energy: -0.106 local terms energy: -80.524146 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -9.888 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: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -293.571298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.571298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.495218 (E_RNA) where: Base-Base interactions energy: -202.733 where: short stacking energy: -88.131 Base-Backbone interact. energy: -0.035 local terms energy: -92.727476 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. 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: -268.571429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.571429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.621243 (E_RNA) where: Base-Base interactions energy: -166.742 where: short stacking energy: -106.179 Base-Backbone interact. energy: -0.006 local terms energy: -104.872717 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -250.706003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.706003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.750522 (E_RNA) where: Base-Base interactions energy: -154.001 where: short stacking energy: -91.034 Base-Backbone interact. energy: -0.287 local terms energy: -96.462967 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -239.290265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.290265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.674776 (E_RNA) where: Base-Base interactions energy: -160.778 where: short stacking energy: -74.522 Base-Backbone interact. energy: -0.016 local terms energy: -78.881362 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -208.766446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.766446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.815017 (E_RNA) where: Base-Base interactions energy: -131.587 where: short stacking energy: -66.734 Base-Backbone interact. energy: 0.018 local terms energy: -77.246576 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -220.288478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.288478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.718325 (E_RNA) where: Base-Base interactions energy: -133.991 where: short stacking energy: -74.581 Base-Backbone interact. energy: -0.251 local terms energy: -87.475765 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -15.435 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: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -202.668880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.668880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.038275 (E_RNA) where: Base-Base interactions energy: -119.104 where: short stacking energy: -76.866 Base-Backbone interact. energy: -0.419 local terms energy: -85.514889 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -197.138989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.138989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.138989 (E_RNA) where: Base-Base interactions energy: -120.901 where: short stacking energy: -66.306 Base-Backbone interact. energy: -0.277 local terms energy: -75.961239 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -199.057107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.057107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.057107 (E_RNA) where: Base-Base interactions energy: -130.444 where: short stacking energy: -70.846 Base-Backbone interact. energy: 0.265 local terms energy: -68.877649 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -14.797 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: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -165.873311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.873311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.873311 (E_RNA) where: Base-Base interactions energy: -96.775 where: short stacking energy: -42.675 Base-Backbone interact. energy: -1.044 local terms energy: -68.054230 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -5.129 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 23411849 moves confirmed later: 26990860 all moves confirmed: 50402709 percent of confirmed moves: 6.300339 current total energy: -270.688437 recalc. total energy: -270.688437 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 25062164 moves confirmed later: 29189276 all moves confirmed: 54251440 percent of confirmed moves: 6.781430 current total energy: -209.257978 recalc. total energy: -209.257978 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 26014556 moves confirmed later: 30577952 all moves confirmed: 56592508 percent of confirmed moves: 7.074064 current total energy: -210.334488 recalc. total energy: -210.334488 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 25066166 moves confirmed later: 29249639 all moves confirmed: 54315805 percent of confirmed moves: 6.789476 current total energy: -198.164401 recalc. total energy: -198.164401 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 26151442 moves confirmed later: 30769802 all moves confirmed: 56921244 percent of confirmed moves: 7.115156 current total energy: -180.367688 recalc. total energy: -180.367688 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 26378710 moves confirmed later: 31049616 all moves confirmed: 57428326 percent of confirmed moves: 7.178541 current total energy: -174.303399 recalc. total energy: -174.303399 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 25438022 moves confirmed later: 29757774 all moves confirmed: 55195796 percent of confirmed moves: 6.899475 current total energy: -158.981835 recalc. total energy: -158.981835 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 26801318 moves confirmed later: 31634549 all moves confirmed: 58435867 percent of confirmed moves: 7.304483 current total energy: -130.194477 recalc. total energy: -130.194477 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 23685327 moves confirmed later: 27214243 all moves confirmed: 50899570 percent of confirmed moves: 6.362446 current total energy: -132.496982 recalc. total energy: -132.496982 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 25556006 moves confirmed later: 29953690 all moves confirmed: 55509696 percent of confirmed moves: 6.938712 current total energy: -124.666777 recalc. total energy: -124.666777 out arg RESULTS//1/G20.1-30-54f0e2d4_01 Time of doing 8000000 iterations: 3096.444 seconds