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/Aptamer1-a4e056b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-a4e056b3/inputs/seq.fa: 1 curr_seq: _GGCCACCAGCACCAGCACCACCCCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCACCAGCACCAGCACCACCCCGGAA 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((........)))......._ nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/Aptamer1-a4e056b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-a4e056b3/inputs/seq.fa: 1 curr_seq: _GGCCACCAGCACCAGCACCACCCCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCACCAGCACCAGCACCACCCCGGAA 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((........)))......._ nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/Aptamer1-a4e056b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-a4e056b3/inputs/seq.fa: 1 curr_seq: _GGCCACCAGCACCAGCACCACCCCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCACCAGCACCAGCACCACCCCGGAA 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((........)))......._ nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/Aptamer1-a4e056b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-a4e056b3/inputs/seq.fa: 1 curr_seq: _GGCCACCAGCACCAGCACCACCCCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCACCAGCACCAGCACCACCCCGGAA 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((........)))......._ nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/Aptamer1-a4e056b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-a4e056b3/inputs/seq.fa: 1 curr_seq: _GGCCACCAGCACCAGCACCACCCCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCACCAGCACCAGCACCACCCCGGAA 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((........)))......._ nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/Aptamer1-a4e056b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-a4e056b3/inputs/seq.fa: 1 curr_seq: _GGCCACCAGCACCAGCACCACCCCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCACCAGCACCAGCACCACCCCGGAA 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((........)))......._ nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/Aptamer1-a4e056b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-a4e056b3/inputs/seq.fa: 1 curr_seq: _GGCCACCAGCACCAGCACCACCCCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCACCAGCACCAGCACCACCCCGGAA 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((........)))......._ nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/Aptamer1-a4e056b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-a4e056b3/inputs/seq.fa: 1 curr_seq: _GGCCACCAGCACCAGCACCACCCCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCACCAGCACCAGCACCACCCCGGAA 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((........)))......._ nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/Aptamer1-a4e056b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-a4e056b3/inputs/seq.fa: 1 curr_seq: _GGCCACCAGCACCAGCACCACCCCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCACCAGCACCAGCACCACCCCGGAA 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((........)))......._ nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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/Aptamer1-a4e056b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-a4e056b3/inputs/seq.fa: 1 curr_seq: _GGCCACCAGCACCAGCACCACCCCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCACCAGCACCAGCACCACCCCGGAA 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......(((........)))......._ nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 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: -5.503439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -5.503439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784666 (E_RNA) where: Base-Base interactions energy: -1.756 where: short stacking energy: -1.756 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 100.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -5.503439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -5.503439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784666 (E_RNA) where: Base-Base interactions energy: -1.756 where: short stacking energy: -1.756 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 100.281 (S_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: -5.503439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -5.503439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784666 (E_RNA) where: Base-Base interactions energy: -1.756 where: short stacking energy: -1.756 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 100.281 (S_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: -5.503439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -5.503439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784666 (E_RNA) where: Base-Base interactions energy: -1.756 where: short stacking energy: -1.756 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 100.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -5.503439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -5.503439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784666 (E_RNA) where: Base-Base interactions energy: -1.756 where: short stacking energy: -1.756 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 100.281 (S_DIST_RNA) chem. 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: -5.503439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -5.503439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784666 (E_RNA) where: Base-Base interactions energy: -1.756 where: short stacking energy: -1.756 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 100.281 (S_DIST_RNA) chem. 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: -5.503439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -5.503439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784666 (E_RNA) where: Base-Base interactions energy: -1.756 where: short stacking energy: -1.756 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 100.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -5.503439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -5.503439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784666 (E_RNA) where: Base-Base interactions energy: -1.756 where: short stacking energy: -1.756 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 100.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -5.503439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -5.503439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784666 (E_RNA) where: Base-Base interactions energy: -1.756 where: short stacking energy: -1.756 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 100.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -5.503439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -5.503439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784666 (E_RNA) where: Base-Base interactions energy: -1.756 where: short stacking energy: -1.756 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 100.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -181.282064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.282064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.433788 (E_RNA) where: Base-Base interactions energy: -92.075 where: short stacking energy: -72.563 Base-Backbone interact. energy: -0.385 local terms energy: -92.973195 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -189.115445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.115445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.600333 (E_RNA) where: Base-Base interactions energy: -102.601 where: short stacking energy: -85.688 Base-Backbone interact. energy: 0.863 local terms energy: -91.862681 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -168.605652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.605652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.107432 (E_RNA) where: Base-Base interactions energy: -82.342 where: short stacking energy: -62.262 Base-Backbone interact. energy: 0.728 local terms energy: -89.493111 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -10.795 Dist. restrs. and SS energy: 2.502 (S_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: -158.639272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.639272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.335319 (E_RNA) where: Base-Base interactions energy: -79.901 where: short stacking energy: -64.217 Base-Backbone interact. energy: -0.028 local terms energy: -80.406586 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -12.798 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -173.887521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.887521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.344024 (E_RNA) where: Base-Base interactions energy: -102.925 where: short stacking energy: -63.812 Base-Backbone interact. energy: -0.447 local terms energy: -74.972069 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -10.872 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. 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: -144.116325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.116325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.753593 (E_RNA) where: Base-Base interactions energy: -73.767 where: short stacking energy: -59.243 Base-Backbone interact. energy: -0.213 local terms energy: -74.773115 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. 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: -127.940931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.940931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.695028 (E_RNA) where: Base-Base interactions energy: -54.631 where: short stacking energy: -52.515 Base-Backbone interact. energy: -0.323 local terms energy: -78.740802 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 5.754 (S_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: -148.408588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.408588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.298905 (E_RNA) where: Base-Base interactions energy: -87.107 where: short stacking energy: -43.737 Base-Backbone interact. energy: -0.181 local terms energy: -64.010971 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -9.492 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -130.214783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.214783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.719651 (E_RNA) where: Base-Base interactions energy: -64.826 where: short stacking energy: -41.927 Base-Backbone interact. energy: -0.357 local terms energy: -70.536579 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. 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: -120.536770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.536770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.159610 (E_RNA) where: Base-Base interactions energy: -76.935 where: short stacking energy: -39.231 Base-Backbone interact. energy: -0.084 local terms energy: -51.140867 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: 7.623 (S_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: -183.725058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.725058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.546623 (E_RNA) where: Base-Base interactions energy: -117.825 where: short stacking energy: -79.621 Base-Backbone interact. energy: 0.422 local terms energy: -69.143798 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. 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: -204.133269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.133269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.160185 (E_RNA) where: Base-Base interactions energy: -117.903 where: short stacking energy: -65.786 Base-Backbone interact. energy: -0.396 local terms energy: -86.860807 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -14.669 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -169.597544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.597544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.559891 (E_RNA) where: Base-Base interactions energy: -94.565 where: short stacking energy: -71.281 Base-Backbone interact. energy: -0.320 local terms energy: -79.675176 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -192.873245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.873245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.359083 (E_RNA) where: Base-Base interactions energy: -108.090 where: short stacking energy: -61.705 Base-Backbone interact. energy: -0.225 local terms energy: -89.043809 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -13.359 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -154.576967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.576967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.329628 (E_RNA) where: Base-Base interactions energy: -80.308 where: short stacking energy: -60.284 Base-Backbone interact. energy: -0.131 local terms energy: -75.890143 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -175.905656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.905656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.969797 (E_RNA) where: Base-Base interactions energy: -106.549 where: short stacking energy: -63.396 Base-Backbone interact. energy: -0.310 local terms energy: -76.110954 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -174.189851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.189851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.750497 (E_RNA) where: Base-Base interactions energy: -105.482 where: short stacking energy: -57.359 Base-Backbone interact. energy: -0.151 local terms energy: -71.117389 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -10.439 Dist. restrs. and SS energy: 2.561 (S_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: -144.076586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.076586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.321647 (E_RNA) where: Base-Base interactions energy: -71.800 where: short stacking energy: -52.532 Base-Backbone interact. energy: -0.202 local terms energy: -74.319544 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -133.500532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.500532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.158561 (E_RNA) where: Base-Base interactions energy: -61.270 where: short stacking energy: -34.640 Base-Backbone interact. energy: -0.236 local terms energy: -72.652283 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -124.346615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.346615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.495393 (E_RNA) where: Base-Base interactions energy: -73.335 where: short stacking energy: -49.289 Base-Backbone interact. energy: 0.396 local terms energy: -58.556852 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -227.872108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.872108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.990960 (E_RNA) where: Base-Base interactions energy: -137.553 where: short stacking energy: -63.277 Base-Backbone interact. energy: -0.144 local terms energy: -91.293967 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -174.333175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.333175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.436063 (E_RNA) where: Base-Base interactions energy: -95.800 where: short stacking energy: -63.367 Base-Backbone interact. energy: 2.737 local terms energy: -84.372897 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -178.063572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.063572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.350796 (E_RNA) where: Base-Base interactions energy: -109.304 where: short stacking energy: -57.676 Base-Backbone interact. energy: 0.159 local terms energy: -74.205648 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -8.310 Dist. restrs. and SS energy: 5.287 (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: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -210.924385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.924385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.832758 (E_RNA) where: Base-Base interactions energy: -136.461 where: short stacking energy: -71.295 Base-Backbone interact. energy: -0.983 local terms energy: -79.388768 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -12.059 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. 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: -189.990801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.990801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.963860 (E_RNA) where: Base-Base interactions energy: -114.403 where: short stacking energy: -52.867 Base-Backbone interact. energy: -0.120 local terms energy: -79.440196 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 3.973 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -178.359945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.359945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.517504 (E_RNA) where: Base-Base interactions energy: -111.436 where: short stacking energy: -50.617 Base-Backbone interact. energy: -0.345 local terms energy: -70.736551 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -7.215 Dist. restrs. and SS energy: 4.158 (S_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: -171.484120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.484120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.772341 (E_RNA) where: Base-Base interactions energy: -96.083 where: short stacking energy: -51.869 Base-Backbone interact. energy: -0.205 local terms energy: -79.484067 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 4.288 (S_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: -167.794477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.794477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.006365 (E_RNA) where: Base-Base interactions energy: -85.350 where: short stacking energy: -63.938 Base-Backbone interact. energy: -0.076 local terms energy: -83.579800 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -120.479122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.479122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.985497 (E_RNA) where: Base-Base interactions energy: -79.018 where: short stacking energy: -32.475 Base-Backbone interact. energy: -1.601 local terms energy: -47.366191 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -0.482 Dist. restrs. and SS energy: 7.506 (S_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: -111.076902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.076902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.668980 (E_RNA) where: Base-Base interactions energy: -50.553 where: short stacking energy: -31.936 Base-Backbone interact. energy: -0.125 local terms energy: -61.990678 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -224.870893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.870893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.816789 (E_RNA) where: Base-Base interactions energy: -141.673 where: short stacking energy: -67.292 Base-Backbone interact. energy: 0.120 local terms energy: -85.263570 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -12.796 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: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -222.467644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.467644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.073254 (E_RNA) where: Base-Base interactions energy: -143.915 where: short stacking energy: -64.036 Base-Backbone interact. energy: -0.642 local terms energy: -81.516524 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -10.226 Dist. restrs. and SS energy: 3.606 (S_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: -188.403556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.403556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.369098 (E_RNA) where: Base-Base interactions energy: -105.996 where: short stacking energy: -70.586 Base-Backbone interact. energy: -0.416 local terms energy: -85.957662 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. 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: -194.823447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.823447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.746095 (E_RNA) where: Base-Base interactions energy: -117.250 where: short stacking energy: -56.954 Base-Backbone interact. energy: -0.490 local terms energy: -81.006668 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -194.859922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.859922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.647623 (E_RNA) where: Base-Base interactions energy: -132.133 where: short stacking energy: -60.896 Base-Backbone interact. energy: -0.236 local terms energy: -69.278810 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 6.788 (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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -181.595917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.595917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.136819 (E_RNA) where: Base-Base interactions energy: -116.160 where: short stacking energy: -67.425 Base-Backbone interact. energy: -0.748 local terms energy: -67.228665 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -180.874689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.874689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.870636 (E_RNA) where: Base-Base interactions energy: -121.853 where: short stacking energy: -59.191 Base-Backbone interact. energy: 0.192 local terms energy: -64.209796 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 4.996 (S_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: -124.525452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.525452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.168211 (E_RNA) where: Base-Base interactions energy: -64.844 where: short stacking energy: -38.793 Base-Backbone interact. energy: 0.378 local terms energy: -61.702774 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -4.518 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -112.382768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.382768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.911588 (E_RNA) where: Base-Base interactions energy: -52.370 where: short stacking energy: -39.853 Base-Backbone interact. energy: -0.424 local terms energy: -61.117082 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -4.550 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -115.647487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.647487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.674627 (E_RNA) where: Base-Base interactions energy: -48.594 where: short stacking energy: -36.507 Base-Backbone interact. energy: -0.326 local terms energy: -69.754933 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -234.345444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.345444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.255305 (E_RNA) where: Base-Base interactions energy: -144.308 where: short stacking energy: -67.825 Base-Backbone interact. energy: 0.410 local terms energy: -95.357888 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -204.415510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.415510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.502772 (E_RNA) where: Base-Base interactions energy: -133.878 where: short stacking energy: -77.262 Base-Backbone interact. energy: -0.310 local terms energy: -74.315515 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -197.631379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.631379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.653349 (E_RNA) where: Base-Base interactions energy: -125.620 where: short stacking energy: -57.686 Base-Backbone interact. energy: -0.441 local terms energy: -76.592078 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -11.072 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -198.329380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.329380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.848517 (E_RNA) where: Base-Base interactions energy: -128.406 where: short stacking energy: -72.211 Base-Backbone interact. energy: 1.594 local terms energy: -79.036318 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -14.256 Dist. restrs. and SS energy: 7.519 (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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -212.631788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.631788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.227081 (E_RNA) where: Base-Base interactions energy: -128.402 where: short stacking energy: -74.496 Base-Backbone interact. energy: -0.324 local terms energy: -85.501406 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -207.444099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.444099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.180824 (E_RNA) where: Base-Base interactions energy: -131.487 where: short stacking energy: -65.211 Base-Backbone interact. energy: -0.493 local terms energy: -80.200628 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 4.737 (S_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: -155.774783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.774783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.428415 (E_RNA) where: Base-Base interactions energy: -87.535 where: short stacking energy: -48.265 Base-Backbone interact. energy: 1.547 local terms energy: -74.440154 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -148.628842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.628842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.497517 (E_RNA) where: Base-Base interactions energy: -83.872 where: short stacking energy: -53.637 Base-Backbone interact. energy: -0.369 local terms energy: -68.256109 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 3.869 (S_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: -115.204518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.204518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.158372 (E_RNA) where: Base-Base interactions energy: -48.894 where: short stacking energy: -37.799 Base-Backbone interact. energy: 1.109 local terms energy: -71.372863 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. 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: -120.337378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.337378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.040364 (E_RNA) where: Base-Base interactions energy: -63.625 where: short stacking energy: -32.451 Base-Backbone interact. energy: -0.651 local terms energy: -60.764126 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -244.869873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.869873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.480517 (E_RNA) where: Base-Base interactions energy: -162.938 where: short stacking energy: -62.590 Base-Backbone interact. energy: -0.735 local terms energy: -84.806799 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -218.660290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.660290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.707420 (E_RNA) where: Base-Base interactions energy: -132.428 where: short stacking energy: -67.286 Base-Backbone interact. energy: -0.350 local terms energy: -90.928939 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -220.578270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.578270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.108839 (E_RNA) where: Base-Base interactions energy: -147.018 where: short stacking energy: -67.577 Base-Backbone interact. energy: -0.595 local terms energy: -77.495490 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -238.925892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.925892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.686893 (E_RNA) where: Base-Base interactions energy: -150.712 where: short stacking energy: -85.168 Base-Backbone interact. energy: -0.002 local terms energy: -90.972461 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 2.761 (S_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: 7 Temperature: 1.100000 Total energy: -197.587157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.587157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.350068 (E_RNA) where: Base-Base interactions energy: -125.003 where: short stacking energy: -56.166 Base-Backbone interact. energy: -0.858 local terms energy: -75.488905 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 3.763 (S_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: 7 Temperature: 1.150000 Total energy: -198.388598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.388598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.262150 (E_RNA) where: Base-Base interactions energy: -132.417 where: short stacking energy: -72.501 Base-Backbone interact. energy: 2.131 local terms energy: -76.976460 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 8.874 (S_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: 7 Temperature: 1.200000 Total energy: -182.635263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.635263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.730446 (E_RNA) where: Base-Base interactions energy: -105.781 where: short stacking energy: -56.585 Base-Backbone interact. energy: -0.471 local terms energy: -79.478912 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -119.489643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.489643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.919795 (E_RNA) where: Base-Base interactions energy: -55.242 where: short stacking energy: -38.497 Base-Backbone interact. energy: -0.903 local terms energy: -67.775583 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 4.430 (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: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -99.242537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.242537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.569928 (E_RNA) where: Base-Base interactions energy: -43.407 where: short stacking energy: -35.139 Base-Backbone interact. energy: -1.310 local terms energy: -58.853596 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 4.327 (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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -124.848053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.848053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.298555 (E_RNA) where: Base-Base interactions energy: -62.984 where: short stacking energy: -44.897 Base-Backbone interact. energy: -0.249 local terms energy: -65.065633 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -246.283165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.283165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.535492 (E_RNA) where: Base-Base interactions energy: -162.887 where: short stacking energy: -69.145 Base-Backbone interact. energy: -0.520 local terms energy: -87.128539 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -216.703527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.703527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.799438 (E_RNA) where: Base-Base interactions energy: -134.250 where: short stacking energy: -68.631 Base-Backbone interact. energy: -0.441 local terms energy: -86.108102 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 4.096 (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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -213.581409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.581409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.278701 (E_RNA) where: Base-Base interactions energy: -133.120 where: short stacking energy: -66.365 Base-Backbone interact. energy: -0.618 local terms energy: -85.540633 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -14.166 Dist. restrs. and SS energy: 5.697 (S_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: 8 Temperature: 1.050000 Total energy: -227.582516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.582516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.263502 (E_RNA) where: Base-Base interactions energy: -138.331 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.136 local terms energy: -93.796785 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 4.681 (S_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: 8 Temperature: 1.100000 Total energy: -193.399591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.399591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.781981 (E_RNA) where: Base-Base interactions energy: -111.339 where: short stacking energy: -66.893 Base-Backbone interact. energy: -0.282 local terms energy: -88.161353 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 6.382 (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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -179.993183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.993183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.354307 (E_RNA) where: Base-Base interactions energy: -95.138 where: short stacking energy: -52.782 Base-Backbone interact. energy: -0.300 local terms energy: -86.916778 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -15.724 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: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -209.926259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.926259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.494429 (E_RNA) where: Base-Base interactions energy: -122.223 where: short stacking energy: -74.395 Base-Backbone interact. energy: -0.301 local terms energy: -91.971017 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -117.593206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.593206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.407427 (E_RNA) where: Base-Base interactions energy: -52.983 where: short stacking energy: -33.226 Base-Backbone interact. energy: 0.574 local terms energy: -66.998550 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -130.145234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.145234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.115584 (E_RNA) where: Base-Base interactions energy: -76.891 where: short stacking energy: -38.497 Base-Backbone interact. energy: -0.822 local terms energy: -59.402154 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -123.842175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.842175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.411406 (E_RNA) where: Base-Base interactions energy: -57.202 where: short stacking energy: -29.973 Base-Backbone interact. energy: -0.370 local terms energy: -68.839585 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -232.211782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.211782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.621335 (E_RNA) where: Base-Base interactions energy: -146.855 where: short stacking energy: -70.330 Base-Backbone interact. energy: -1.161 local terms energy: -87.605362 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -14.312 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -227.474985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.474985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.374815 (E_RNA) where: Base-Base interactions energy: -157.331 where: short stacking energy: -69.617 Base-Backbone interact. energy: 0.947 local terms energy: -77.990646 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. 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: -208.559096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.559096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.055524 (E_RNA) where: Base-Base interactions energy: -134.089 where: short stacking energy: -72.120 Base-Backbone interact. energy: -0.314 local terms energy: -80.652872 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -242.153643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.153643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.599445 (E_RNA) where: Base-Base interactions energy: -144.448 where: short stacking energy: -83.244 Base-Backbone interact. energy: -0.273 local terms energy: -98.878624 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -165.084004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.084004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.927551 (E_RNA) where: Base-Base interactions energy: -94.381 where: short stacking energy: -62.494 Base-Backbone interact. energy: -0.096 local terms energy: -75.450885 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. 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: -214.649666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.649666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.640872 (E_RNA) where: Base-Base interactions energy: -127.350 where: short stacking energy: -78.287 Base-Backbone interact. energy: -0.691 local terms energy: -89.600193 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 2.991 (S_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: -181.732501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.732501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.239292 (E_RNA) where: Base-Base interactions energy: -103.910 where: short stacking energy: -66.425 Base-Backbone interact. energy: -0.038 local terms energy: -79.290770 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -147.787034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.787034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.715231 (E_RNA) where: Base-Base interactions energy: -81.900 where: short stacking energy: -43.578 Base-Backbone interact. energy: -0.163 local terms energy: -67.652270 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -4.973 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: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -129.127782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.127782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.788209 (E_RNA) where: Base-Base interactions energy: -62.132 where: short stacking energy: -49.382 Base-Backbone interact. energy: -0.032 local terms energy: -68.624245 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -11.586 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -120.417540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.417540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.701549 (E_RNA) where: Base-Base interactions energy: -50.702 where: short stacking energy: -28.874 Base-Backbone interact. energy: -0.289 local terms energy: -73.710413 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -238.465313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.465313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.283235 (E_RNA) where: Base-Base interactions energy: -153.589 where: short stacking energy: -65.534 Base-Backbone interact. energy: -0.823 local terms energy: -90.871309 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 6.818 (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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -226.062610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.062610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.351301 (E_RNA) where: Base-Base interactions energy: -141.012 where: short stacking energy: -69.643 Base-Backbone interact. energy: -0.152 local terms energy: -87.186772 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -16.368 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: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -261.562916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.562916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.930810 (E_RNA) where: Base-Base interactions energy: -157.405 where: short stacking energy: -94.036 Base-Backbone interact. energy: -0.033 local terms energy: -107.492929 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. 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: -210.593399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.593399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.606207 (E_RNA) where: Base-Base interactions energy: -136.743 where: short stacking energy: -62.430 Base-Backbone interact. energy: -0.319 local terms energy: -80.544411 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -226.938544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.938544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.570742 (E_RNA) where: Base-Base interactions energy: -149.105 where: short stacking energy: -89.299 Base-Backbone interact. energy: 0.755 local terms energy: -80.220318 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -22.786 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -153.798562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.798562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.107496 (E_RNA) where: Base-Base interactions energy: -98.179 where: short stacking energy: -42.264 Base-Backbone interact. energy: -0.873 local terms energy: -62.055499 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 7.309 (S_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: 10 Temperature: 1.200000 Total energy: -177.811897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.811897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.241133 (E_RNA) where: Base-Base interactions energy: -107.384 where: short stacking energy: -57.651 Base-Backbone interact. energy: -0.510 local terms energy: -74.347843 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 4.429 (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: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -135.428506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.428506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.541544 (E_RNA) where: Base-Base interactions energy: -63.841 where: short stacking energy: -46.127 Base-Backbone interact. energy: -0.756 local terms energy: -73.945139 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -128.017735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.017735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.520603 (E_RNA) where: Base-Base interactions energy: -53.839 where: short stacking energy: -38.222 Base-Backbone interact. energy: -0.092 local terms energy: -75.589889 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -4.019 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: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -103.471717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.471717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.836971 (E_RNA) where: Base-Base interactions energy: -47.131 where: short stacking energy: -39.946 Base-Backbone interact. energy: -0.312 local terms energy: -58.393652 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -7.462 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: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -238.400461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.400461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.738885 (E_RNA) where: Base-Base interactions energy: -156.602 where: short stacking energy: -77.055 Base-Backbone interact. energy: -0.360 local terms energy: -84.776308 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -248.419124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.419124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.192166 (E_RNA) where: Base-Base interactions energy: -147.694 where: short stacking energy: -92.776 Base-Backbone interact. energy: -0.020 local terms energy: -104.478097 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 3.773 (S_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: -203.031275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.031275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.548972 (E_RNA) where: Base-Base interactions energy: -131.469 where: short stacking energy: -70.588 Base-Backbone interact. energy: -0.015 local terms energy: -74.065223 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -10.086 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: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -217.977715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.977715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.438384 (E_RNA) where: Base-Base interactions energy: -139.025 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.013 local terms energy: -83.399977 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -221.002412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.002412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.887979 (E_RNA) where: Base-Base interactions energy: -152.507 where: short stacking energy: -79.628 Base-Backbone interact. energy: -0.948 local terms energy: -76.433180 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 8.886 (S_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: 11 Temperature: 1.150000 Total energy: -176.083616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.083616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.566185 (E_RNA) where: Base-Base interactions energy: -106.004 where: short stacking energy: -65.530 Base-Backbone interact. energy: 0.325 local terms energy: -77.886340 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -160.652957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.652957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.661227 (E_RNA) where: Base-Base interactions energy: -101.434 where: short stacking energy: -54.174 Base-Backbone interact. energy: -0.217 local terms energy: -69.010082 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: 10.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -126.420183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.420183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.558719 (E_RNA) where: Base-Base interactions energy: -68.641 where: short stacking energy: -57.956 Base-Backbone interact. energy: -0.286 local terms energy: -60.631313 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 3.139 (S_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: 11 Temperature: 1.300000 Total energy: -116.224066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.224066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.054017 (E_RNA) where: Base-Base interactions energy: -56.577 where: short stacking energy: -45.743 Base-Backbone interact. energy: -0.316 local terms energy: -64.160870 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -115.723722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.723722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.588685 (E_RNA) where: Base-Base interactions energy: -69.106 where: short stacking energy: -47.236 Base-Backbone interact. energy: -0.270 local terms energy: -51.213239 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -6.393 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -260.366252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.366252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.636107 (E_RNA) where: Base-Base interactions energy: -160.700 where: short stacking energy: -95.386 Base-Backbone interact. energy: -0.055 local terms energy: -101.881382 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -27.011 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: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -228.917343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.917343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.897345 (E_RNA) where: Base-Base interactions energy: -147.306 where: short stacking energy: -69.468 Base-Backbone interact. energy: -0.287 local terms energy: -86.304508 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -233.248890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.248890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.859110 (E_RNA) where: Base-Base interactions energy: -149.300 where: short stacking energy: -68.662 Base-Backbone interact. energy: -0.710 local terms energy: -87.848819 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -221.439032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.439032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.572960 (E_RNA) where: Base-Base interactions energy: -144.435 where: short stacking energy: -72.052 Base-Backbone interact. energy: -0.033 local terms energy: -79.105008 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 2.134 (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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -190.772503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.772503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.663026 (E_RNA) where: Base-Base interactions energy: -120.686 where: short stacking energy: -69.897 Base-Backbone interact. energy: 0.085 local terms energy: -79.061256 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 8.891 (S_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: 12 Temperature: 1.150000 Total energy: -186.500663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.500663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.245131 (E_RNA) where: Base-Base interactions energy: -115.997 where: short stacking energy: -60.328 Base-Backbone interact. energy: -0.822 local terms energy: -75.425693 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -119.269114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.269114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.523733 (E_RNA) where: Base-Base interactions energy: -54.121 where: short stacking energy: -55.521 Base-Backbone interact. energy: -0.412 local terms energy: -69.990846 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -150.526026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.526026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.170007 (E_RNA) where: Base-Base interactions energy: -85.112 where: short stacking energy: -50.546 Base-Backbone interact. energy: -0.408 local terms energy: -68.650035 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -9.669 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -147.666184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.666184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.774648 (E_RNA) where: Base-Base interactions energy: -87.282 where: short stacking energy: -51.690 Base-Backbone interact. energy: -0.359 local terms energy: -65.133634 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 5.108 (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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -104.549030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.549030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.748897 (E_RNA) where: Base-Base interactions energy: -38.883 where: short stacking energy: -24.666 Base-Backbone interact. energy: -0.360 local terms energy: -67.505320 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: 0.206 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: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -256.173704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.173704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.968165 (E_RNA) where: Base-Base interactions energy: -154.233 where: short stacking energy: -95.791 Base-Backbone interact. energy: -0.009 local terms energy: -104.726247 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 2.794 (S_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: 13 Temperature: 0.950000 Total energy: -230.649784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.649784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.943278 (E_RNA) where: Base-Base interactions energy: -145.610 where: short stacking energy: -69.771 Base-Backbone interact. energy: -0.143 local terms energy: -87.189905 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -17.507 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -225.428231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.428231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.989393 (E_RNA) where: Base-Base interactions energy: -144.357 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.131 local terms energy: -84.501367 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -216.502980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.502980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.141458 (E_RNA) where: Base-Base interactions energy: -131.258 where: short stacking energy: -79.278 Base-Backbone interact. energy: 2.610 local terms energy: -93.493451 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. 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: -163.045340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.045340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.282376 (E_RNA) where: Base-Base interactions energy: -102.627 where: short stacking energy: -60.827 Base-Backbone interact. energy: 2.965 local terms energy: -68.620074 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -187.825617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.825617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.926838 (E_RNA) where: Base-Base interactions energy: -126.085 where: short stacking energy: -69.313 Base-Backbone interact. energy: -0.875 local terms energy: -68.966775 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -110.222401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.222401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.609516 (E_RNA) where: Base-Base interactions energy: -49.184 where: short stacking energy: -39.279 Base-Backbone interact. energy: -0.307 local terms energy: -63.119164 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -5.322 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: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -148.461935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.461935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.825140 (E_RNA) where: Base-Base interactions energy: -85.103 where: short stacking energy: -47.830 Base-Backbone interact. energy: 0.287 local terms energy: -69.008785 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -109.746722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.746722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.647336 (E_RNA) where: Base-Base interactions energy: -46.212 where: short stacking energy: -35.743 Base-Backbone interact. energy: -0.234 local terms energy: -75.201224 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 11.901 (S_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: 13 Temperature: 1.350000 Total energy: -109.046262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.046262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.579194 (E_RNA) where: Base-Base interactions energy: -60.461 where: short stacking energy: -28.247 Base-Backbone interact. energy: 1.986 local terms energy: -54.104087 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: 3.533 (S_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: 14 Temperature: 0.900000 Total energy: -237.635246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.635246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.242809 (E_RNA) where: Base-Base interactions energy: -158.065 where: short stacking energy: -69.968 Base-Backbone interact. energy: 0.013 local terms energy: -84.191171 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -261.236207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.236207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.703356 (E_RNA) where: Base-Base interactions energy: -161.135 where: short stacking energy: -102.324 Base-Backbone interact. energy: -0.098 local terms energy: -102.470322 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -29.786 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: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -212.406675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.406675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.530046 (E_RNA) where: Base-Base interactions energy: -138.390 where: short stacking energy: -57.299 Base-Backbone interact. energy: 0.361 local terms energy: -77.500290 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -239.568262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.568262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.585409 (E_RNA) where: Base-Base interactions energy: -151.977 where: short stacking energy: -80.456 Base-Backbone interact. energy: -0.037 local terms energy: -90.571009 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -23.143 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: 14 Temperature: 1.100000 Total energy: -188.781288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.781288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.313353 (E_RNA) where: Base-Base interactions energy: -115.156 where: short stacking energy: -54.438 Base-Backbone interact. energy: 2.059 local terms energy: -80.216427 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. 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: -156.390895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.390895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.912211 (E_RNA) where: Base-Base interactions energy: -87.350 where: short stacking energy: -49.408 Base-Backbone interact. energy: -1.189 local terms energy: -73.373040 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -158.953890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.953890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.273029 (E_RNA) where: Base-Base interactions energy: -90.623 where: short stacking energy: -51.049 Base-Backbone interact. energy: -0.381 local terms energy: -69.269361 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -140.105705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.105705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.787585 (E_RNA) where: Base-Base interactions energy: -84.786 where: short stacking energy: -49.415 Base-Backbone interact. energy: 0.962 local terms energy: -57.964031 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -10.935 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -126.481301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.481301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.615241 (E_RNA) where: Base-Base interactions energy: -71.070 where: short stacking energy: -51.433 Base-Backbone interact. energy: -0.362 local terms energy: -56.183500 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -2.899 tors. eta vs tors. theta energy: -5.648 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: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -145.614821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.614821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.778796 (E_RNA) where: Base-Base interactions energy: -90.671 where: short stacking energy: -41.826 Base-Backbone interact. energy: -0.403 local terms energy: -57.704214 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -268.078867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.078867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.449476 (E_RNA) where: Base-Base interactions energy: -179.118 where: short stacking energy: -90.899 Base-Backbone interact. energy: -0.260 local terms energy: -94.071314 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -234.072171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.072171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.119503 (E_RNA) where: Base-Base interactions energy: -150.402 where: short stacking energy: -74.670 Base-Backbone interact. energy: -0.161 local terms energy: -87.556888 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -246.316051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.316051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.221935 (E_RNA) where: Base-Base interactions energy: -152.449 where: short stacking energy: -95.744 Base-Backbone interact. energy: 0.099 local terms energy: -96.871702 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -223.238817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.238817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.056841 (E_RNA) where: Base-Base interactions energy: -137.216 where: short stacking energy: -80.366 Base-Backbone interact. energy: -0.321 local terms energy: -89.520485 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -188.372993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.372993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.049897 (E_RNA) where: Base-Base interactions energy: -104.824 where: short stacking energy: -64.236 Base-Backbone interact. energy: -0.252 local terms energy: -87.974303 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -206.316837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.316837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.143786 (E_RNA) where: Base-Base interactions energy: -117.975 where: short stacking energy: -78.394 Base-Backbone interact. energy: -0.010 local terms energy: -89.158937 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -163.038209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.038209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.958944 (E_RNA) where: Base-Base interactions energy: -104.925 where: short stacking energy: -48.118 Base-Backbone interact. energy: 0.472 local terms energy: -64.505997 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -122.038264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.038264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.090780 (E_RNA) where: Base-Base interactions energy: -64.891 where: short stacking energy: -48.174 Base-Backbone interact. energy: -0.280 local terms energy: -61.919339 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 5.053 (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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -135.092798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.092798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.298734 (E_RNA) where: Base-Base interactions energy: -71.394 where: short stacking energy: -29.658 Base-Backbone interact. energy: -0.341 local terms energy: -68.563531 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -2.306 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -120.868889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.868889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.130672 (E_RNA) where: Base-Base interactions energy: -58.246 where: short stacking energy: -43.798 Base-Backbone interact. energy: -0.698 local terms energy: -64.186250 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -10.918 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: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -267.126232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.126232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.315463 (E_RNA) where: Base-Base interactions energy: -177.040 where: short stacking energy: -89.578 Base-Backbone interact. energy: -0.197 local terms energy: -94.078227 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -247.567067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.567067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.914584 (E_RNA) where: Base-Base interactions energy: -173.206 where: short stacking energy: -68.287 Base-Backbone interact. energy: 0.584 local terms energy: -79.292207 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -246.477604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.477604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.724462 (E_RNA) where: Base-Base interactions energy: -155.379 where: short stacking energy: -87.330 Base-Backbone interact. energy: 2.286 local terms energy: -96.631914 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -227.128195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.128195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.227074 (E_RNA) where: Base-Base interactions energy: -145.420 where: short stacking energy: -73.891 Base-Backbone interact. energy: -0.079 local terms energy: -86.728095 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -218.050378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.050378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.622066 (E_RNA) where: Base-Base interactions energy: -136.937 where: short stacking energy: -80.814 Base-Backbone interact. energy: -0.758 local terms energy: -82.926797 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 2.572 (S_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: 16 Temperature: 1.150000 Total energy: -164.515824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.515824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.085443 (E_RNA) where: Base-Base interactions energy: -88.277 where: short stacking energy: -58.603 Base-Backbone interact. energy: -0.010 local terms energy: -81.798580 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -151.211884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.211884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.415380 (E_RNA) where: Base-Base interactions energy: -84.129 where: short stacking energy: -52.696 Base-Backbone interact. energy: -0.468 local terms energy: -73.818017 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -4.699 Dist. restrs. and SS energy: 7.203 (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: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -131.166946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.166946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.548946 (E_RNA) where: Base-Base interactions energy: -62.158 where: short stacking energy: -44.790 Base-Backbone interact. energy: 0.305 local terms energy: -72.695427 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: 3.382 (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: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -117.047271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.047271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.850717 (E_RNA) where: Base-Base interactions energy: -49.207 where: short stacking energy: -35.877 Base-Backbone interact. energy: -0.074 local terms energy: -69.568828 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -8.149 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -110.597751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.597751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.215009 (E_RNA) where: Base-Base interactions energy: -50.390 where: short stacking energy: -40.513 Base-Backbone interact. energy: -0.162 local terms energy: -64.663485 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 4.617 (S_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: -278.655323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.655323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.470443 (E_RNA) where: Base-Base interactions energy: -186.171 where: short stacking energy: -88.249 Base-Backbone interact. energy: -1.270 local terms energy: -98.028972 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -265.359844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.359844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.462054 (E_RNA) where: Base-Base interactions energy: -163.749 where: short stacking energy: -93.668 Base-Backbone interact. energy: -0.035 local terms energy: -103.678220 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -29.812 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: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -253.316362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.316362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.486781 (E_RNA) where: Base-Base interactions energy: -180.091 where: short stacking energy: -71.290 Base-Backbone interact. energy: -0.273 local terms energy: -78.122986 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 5.170 (S_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: 17 Temperature: 1.050000 Total energy: -231.188559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.188559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.363115 (E_RNA) where: Base-Base interactions energy: -144.313 where: short stacking energy: -77.380 Base-Backbone interact. energy: -0.344 local terms energy: -87.706298 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -213.953218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.953218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.892818 (E_RNA) where: Base-Base interactions energy: -132.600 where: short stacking energy: -75.498 Base-Backbone interact. energy: -0.260 local terms energy: -83.033162 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -190.540524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.540524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.781036 (E_RNA) where: Base-Base interactions energy: -114.472 where: short stacking energy: -56.155 Base-Backbone interact. energy: -0.858 local terms energy: -81.451347 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -130.710052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.710052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.653279 (E_RNA) where: Base-Base interactions energy: -70.357 where: short stacking energy: -41.163 Base-Backbone interact. energy: -0.254 local terms energy: -72.042469 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 11.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -129.513465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.513465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.315036 (E_RNA) where: Base-Base interactions energy: -60.656 where: short stacking energy: -48.533 Base-Backbone interact. energy: -0.055 local terms energy: -72.604230 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 3.802 (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: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -133.585872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.585872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.252391 (E_RNA) where: Base-Base interactions energy: -80.326 where: short stacking energy: -51.504 Base-Backbone interact. energy: -0.689 local terms energy: -61.236566 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -102.222940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.222940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.126726 (E_RNA) where: Base-Base interactions energy: -42.197 where: short stacking energy: -31.136 Base-Backbone interact. energy: -0.142 local terms energy: -64.788192 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: 2.061 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -271.497591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.497591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.860556 (E_RNA) where: Base-Base interactions energy: -178.882 where: short stacking energy: -93.570 Base-Backbone interact. energy: -0.237 local terms energy: -95.741832 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 3.363 (S_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: -262.972518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.972518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.335110 (E_RNA) where: Base-Base interactions energy: -174.006 where: short stacking energy: -94.431 Base-Backbone interact. energy: -0.262 local terms energy: -93.067159 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 4.363 (S_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: 18 Temperature: 1.000000 Total energy: -232.082391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.082391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.351513 (E_RNA) where: Base-Base interactions energy: -145.461 where: short stacking energy: -89.835 Base-Backbone interact. energy: 0.436 local terms energy: -91.326500 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -244.220316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.220316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.197593 (E_RNA) where: Base-Base interactions energy: -172.513 where: short stacking energy: -68.450 Base-Backbone interact. energy: -0.853 local terms energy: -78.830959 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 7.977 (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: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -219.483243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.483243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.916431 (E_RNA) where: Base-Base interactions energy: -140.422 where: short stacking energy: -69.244 Base-Backbone interact. energy: 0.179 local terms energy: -80.673007 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -193.939589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.939589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.042994 (E_RNA) where: Base-Base interactions energy: -125.661 where: short stacking energy: -60.497 Base-Backbone interact. energy: 0.412 local terms energy: -74.794094 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -9.593 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 6.103 (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: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -136.312039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.312039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.672459 (E_RNA) where: Base-Base interactions energy: -69.827 where: short stacking energy: -51.916 Base-Backbone interact. energy: -0.211 local terms energy: -69.634397 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -9.867 Dist. restrs. and SS energy: 3.360 (S_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: 18 Temperature: 1.250000 Total energy: -117.566502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.566502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.054246 (E_RNA) where: Base-Base interactions energy: -61.023 where: short stacking energy: -37.878 Base-Backbone interact. energy: -0.528 local terms energy: -63.502700 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -121.868690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.868690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.161659 (E_RNA) where: Base-Base interactions energy: -60.102 where: short stacking energy: -39.630 Base-Backbone interact. energy: -0.083 local terms energy: -65.977506 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -3.727 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -123.710184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.710184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.971750 (E_RNA) where: Base-Base interactions energy: -65.376 where: short stacking energy: -39.206 Base-Backbone interact. energy: 1.676 local terms energy: -65.271648 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -0.928 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -268.623147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.623147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.368208 (E_RNA) where: Base-Base interactions energy: -173.868 where: short stacking energy: -96.565 Base-Backbone interact. energy: -0.670 local terms energy: -96.830546 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 2.745 (S_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: -251.780456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.780456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.905736 (E_RNA) where: Base-Base interactions energy: -161.350 where: short stacking energy: -78.424 Base-Backbone interact. energy: 0.169 local terms energy: -92.724986 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -18.542 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -238.473109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.473109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.717082 (E_RNA) where: Base-Base interactions energy: -140.680 where: short stacking energy: -86.558 Base-Backbone interact. energy: -0.015 local terms energy: -99.022599 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -232.448869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.448869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.615555 (E_RNA) where: Base-Base interactions energy: -158.869 where: short stacking energy: -70.448 Base-Backbone interact. energy: -0.255 local terms energy: -79.491190 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -3.532 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 6.167 (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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -192.108793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.108793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.774427 (E_RNA) where: Base-Base interactions energy: -121.410 where: short stacking energy: -65.410 Base-Backbone interact. energy: -0.302 local terms energy: -72.062783 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -4.091 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -217.280631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.280631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.507792 (E_RNA) where: Base-Base interactions energy: -140.393 where: short stacking energy: -76.980 Base-Backbone interact. energy: -0.773 local terms energy: -81.342202 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -154.053587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.053587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.076701 (E_RNA) where: Base-Base interactions energy: -84.655 where: short stacking energy: -49.313 Base-Backbone interact. energy: -0.400 local terms energy: -71.021527 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -10.744 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: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -101.102181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.102181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.927887 (E_RNA) where: Base-Base interactions energy: -38.975 where: short stacking energy: -37.884 Base-Backbone interact. energy: -1.602 local terms energy: -66.350663 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -0.710 Dist. restrs. and SS energy: 5.826 (S_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: 19 Temperature: 1.300000 Total energy: -135.133523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.133523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.405563 (E_RNA) where: Base-Base interactions energy: -67.167 where: short stacking energy: -37.218 Base-Backbone interact. energy: -0.445 local terms energy: -72.793522 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -107.977547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.977547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.852659 (E_RNA) where: Base-Base interactions energy: -58.764 where: short stacking energy: -42.053 Base-Backbone interact. energy: 0.754 local terms energy: -51.843104 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -10.700 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -262.395488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.395488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.233152 (E_RNA) where: Base-Base interactions energy: -169.328 where: short stacking energy: -87.183 Base-Backbone interact. energy: -0.303 local terms energy: -96.601750 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 3.838 (S_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: -255.977546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.977546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.325806 (E_RNA) where: Base-Base interactions energy: -164.936 where: short stacking energy: -82.419 Base-Backbone interact. energy: -1.275 local terms energy: -94.114497 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -242.978087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.978087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.052242 (E_RNA) where: Base-Base interactions energy: -146.969 where: short stacking energy: -88.661 Base-Backbone interact. energy: -0.006 local terms energy: -97.077661 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -238.368417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.368417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.075044 (E_RNA) where: Base-Base interactions energy: -159.796 where: short stacking energy: -64.983 Base-Backbone interact. energy: -0.276 local terms energy: -81.003701 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -210.078677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.078677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.534900 (E_RNA) where: Base-Base interactions energy: -126.168 where: short stacking energy: -67.549 Base-Backbone interact. energy: -0.385 local terms energy: -87.981047 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -185.430142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.430142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.125899 (E_RNA) where: Base-Base interactions energy: -120.106 where: short stacking energy: -60.135 Base-Backbone interact. energy: -0.064 local terms energy: -71.955854 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 6.696 (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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -111.934763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.934763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.755653 (E_RNA) where: Base-Base interactions energy: -47.702 where: short stacking energy: -32.615 Base-Backbone interact. energy: 3.003 local terms energy: -70.056860 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -137.701257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.701257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.968596 (E_RNA) where: Base-Base interactions energy: -76.532 where: short stacking energy: -47.344 Base-Backbone interact. energy: 0.344 local terms energy: -63.781029 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -4.127 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -138.589796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.589796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.136685 (E_RNA) where: Base-Base interactions energy: -69.981 where: short stacking energy: -40.064 Base-Backbone interact. energy: -0.754 local terms energy: -71.401888 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 3.547 (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: 20 Temperature: 1.350000 Total energy: -104.306790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.306790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.351855 (E_RNA) where: Base-Base interactions energy: -38.097 where: short stacking energy: -25.198 Base-Backbone interact. energy: -0.519 local terms energy: -69.736540 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: 4.045 (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: 21 Temperature: 0.900000 Total energy: -258.765637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.765637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.631288 (E_RNA) where: Base-Base interactions energy: -162.730 where: short stacking energy: -95.052 Base-Backbone interact. energy: -0.365 local terms energy: -98.536130 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -267.575087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.575087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.600183 (E_RNA) where: Base-Base interactions energy: -158.648 where: short stacking energy: -107.358 Base-Backbone interact. energy: 0.067 local terms energy: -110.019542 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -254.022238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.022238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.542497 (E_RNA) where: Base-Base interactions energy: -169.180 where: short stacking energy: -84.859 Base-Backbone interact. energy: -0.399 local terms energy: -85.963005 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -241.263797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.263797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.476586 (E_RNA) where: Base-Base interactions energy: -153.820 where: short stacking energy: -86.953 Base-Backbone interact. energy: 0.354 local terms energy: -93.010435 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 5.213 (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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -230.434786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.434786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.052061 (E_RNA) where: Base-Base interactions energy: -158.271 where: short stacking energy: -57.474 Base-Backbone interact. energy: -0.933 local terms energy: -76.847476 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -14.788 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -217.742536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.742536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.360269 (E_RNA) where: Base-Base interactions energy: -135.186 where: short stacking energy: -65.206 Base-Backbone interact. energy: -0.998 local terms energy: -83.176204 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -17.017 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: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -141.689120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.689120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.678435 (E_RNA) where: Base-Base interactions energy: -62.466 where: short stacking energy: -48.049 Base-Backbone interact. energy: -0.269 local terms energy: -81.943379 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -138.627331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.627331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.218836 (E_RNA) where: Base-Base interactions energy: -76.474 where: short stacking energy: -47.007 Base-Backbone interact. energy: -0.173 local terms energy: -66.572281 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 4.592 (S_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: 21 Temperature: 1.300000 Total energy: -111.275618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.275618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.838027 (E_RNA) where: Base-Base interactions energy: -40.195 where: short stacking energy: -31.576 Base-Backbone interact. energy: -0.193 local terms energy: -72.450007 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -4.534 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: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -109.256706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.256706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.845769 (E_RNA) where: Base-Base interactions energy: -49.141 where: short stacking energy: -40.179 Base-Backbone interact. energy: 1.033 local terms energy: -65.737502 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 4.589 (S_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: -278.144247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.144247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.399466 (E_RNA) where: Base-Base interactions energy: -172.929 where: short stacking energy: -95.574 Base-Backbone interact. energy: -0.001 local terms energy: -106.469504 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -249.394576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.394576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.368950 (E_RNA) where: Base-Base interactions energy: -153.039 where: short stacking energy: -92.091 Base-Backbone interact. energy: -0.049 local terms energy: -98.281436 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -24.463 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -250.271879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.271879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.440563 (E_RNA) where: Base-Base interactions energy: -169.238 where: short stacking energy: -78.604 Base-Backbone interact. energy: -0.307 local terms energy: -82.895669 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -19.272 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -249.510999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.510999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.469438 (E_RNA) where: Base-Base interactions energy: -154.007 where: short stacking energy: -87.914 Base-Backbone interact. energy: 0.916 local terms energy: -100.378199 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -227.036695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.036695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.387878 (E_RNA) where: Base-Base interactions energy: -150.151 where: short stacking energy: -68.863 Base-Backbone interact. energy: -1.276 local terms energy: -81.960835 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -221.495007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.495007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.414946 (E_RNA) where: Base-Base interactions energy: -153.626 where: short stacking energy: -54.850 Base-Backbone interact. energy: -0.887 local terms energy: -71.902568 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -151.084280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.084280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.476164 (E_RNA) where: Base-Base interactions energy: -73.650 where: short stacking energy: -55.647 Base-Backbone interact. energy: -0.023 local terms energy: -79.803080 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -121.804495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.804495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.073020 (E_RNA) where: Base-Base interactions energy: -65.585 where: short stacking energy: -43.332 Base-Backbone interact. energy: -0.327 local terms energy: -57.161596 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -117.314332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.314332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.437151 (E_RNA) where: Base-Base interactions energy: -58.738 where: short stacking energy: -58.259 Base-Backbone interact. energy: 1.393 local terms energy: -64.091703 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -125.268740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.268740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.432332 (E_RNA) where: Base-Base interactions energy: -63.615 where: short stacking energy: -50.299 Base-Backbone interact. energy: -0.156 local terms energy: -64.661465 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -267.058177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.058177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.410202 (E_RNA) where: Base-Base interactions energy: -171.112 where: short stacking energy: -110.013 Base-Backbone interact. energy: 0.696 local terms energy: -97.993782 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -255.647465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.647465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.545447 (E_RNA) where: Base-Base interactions energy: -159.601 where: short stacking energy: -97.043 Base-Backbone interact. energy: -0.531 local terms energy: -100.413171 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -241.335521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.335521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.879221 (E_RNA) where: Base-Base interactions energy: -160.017 where: short stacking energy: -73.412 Base-Backbone interact. energy: -0.093 local terms energy: -83.768811 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -243.048444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.048444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.074632 (E_RNA) where: Base-Base interactions energy: -160.994 where: short stacking energy: -94.970 Base-Backbone interact. energy: -0.013 local terms energy: -87.067780 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 5.026 (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: 23 Temperature: 1.100000 Total energy: -217.249507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.249507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.149607 (E_RNA) where: Base-Base interactions energy: -138.292 where: short stacking energy: -59.315 Base-Backbone interact. energy: -1.201 local terms energy: -81.656029 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -208.418111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.418111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.689787 (E_RNA) where: Base-Base interactions energy: -142.321 where: short stacking energy: -65.762 Base-Backbone interact. energy: -1.482 local terms energy: -71.886369 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -128.035233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.035233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.315579 (E_RNA) where: Base-Base interactions energy: -63.396 where: short stacking energy: -45.096 Base-Backbone interact. energy: -0.173 local terms energy: -68.745966 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 4.280 (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: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -130.721065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.721065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.429580 (E_RNA) where: Base-Base interactions energy: -65.869 where: short stacking energy: -52.715 Base-Backbone interact. energy: -0.184 local terms energy: -65.377346 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -124.270190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.270190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.333159 (E_RNA) where: Base-Base interactions energy: -62.338 where: short stacking energy: -44.433 Base-Backbone interact. energy: -0.453 local terms energy: -64.542396 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -112.326709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.326709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.328295 (E_RNA) where: Base-Base interactions energy: -63.094 where: short stacking energy: -35.364 Base-Backbone interact. energy: -0.921 local terms energy: -50.312680 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: 3.025 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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -259.916973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.916973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.219798 (E_RNA) where: Base-Base interactions energy: -155.034 where: short stacking energy: -95.268 Base-Backbone interact. energy: -0.002 local terms energy: -108.183607 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -259.930268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.930268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.456077 (E_RNA) where: Base-Base interactions energy: -160.698 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.096 local terms energy: -100.662025 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -29.928 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: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -247.935880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.935880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.778551 (E_RNA) where: Base-Base interactions energy: -169.450 where: short stacking energy: -85.770 Base-Backbone interact. energy: 0.281 local terms energy: -80.609548 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -18.012 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: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -220.351020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.351020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.023679 (E_RNA) where: Base-Base interactions energy: -131.881 where: short stacking energy: -86.384 Base-Backbone interact. energy: 0.020 local terms energy: -91.162707 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -217.846752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.846752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.855269 (E_RNA) where: Base-Base interactions energy: -137.497 where: short stacking energy: -56.348 Base-Backbone interact. energy: -2.448 local terms energy: -82.910562 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -203.474130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.474130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.530990 (E_RNA) where: Base-Base interactions energy: -128.439 where: short stacking energy: -59.273 Base-Backbone interact. energy: -0.013 local terms energy: -76.079737 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 1.057 (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: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -140.836191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.836191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.470649 (E_RNA) where: Base-Base interactions energy: -73.099 where: short stacking energy: -56.398 Base-Backbone interact. energy: -0.024 local terms energy: -72.347013 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -116.629778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.629778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.511303 (E_RNA) where: Base-Base interactions energy: -53.769 where: short stacking energy: -31.757 Base-Backbone interact. energy: -0.107 local terms energy: -67.635752 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -121.626575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.626575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.597569 (E_RNA) where: Base-Base interactions energy: -67.915 where: short stacking energy: -49.807 Base-Backbone interact. energy: -0.270 local terms energy: -56.412287 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 2.971 (S_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: 24 Temperature: 1.350000 Total energy: -126.984918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.984918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.620703 (E_RNA) where: Base-Base interactions energy: -54.441 where: short stacking energy: -41.567 Base-Backbone interact. energy: -0.635 local terms energy: -74.544488 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -271.301360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.301360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.601199 (E_RNA) where: Base-Base interactions energy: -167.206 where: short stacking energy: -103.237 Base-Backbone interact. energy: -0.012 local terms energy: -106.383042 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -259.579725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.579725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.094493 (E_RNA) where: Base-Base interactions energy: -169.783 where: short stacking energy: -73.657 Base-Backbone interact. energy: 0.259 local terms energy: -91.569676 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -18.488 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: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -251.477164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.477164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.803125 (E_RNA) where: Base-Base interactions energy: -169.511 where: short stacking energy: -86.350 Base-Backbone interact. energy: -0.077 local terms energy: -86.215152 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -214.883837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.883837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.173809 (E_RNA) where: Base-Base interactions energy: -134.763 where: short stacking energy: -69.424 Base-Backbone interact. energy: -0.032 local terms energy: -86.378892 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -205.233496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.233496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.026857 (E_RNA) where: Base-Base interactions energy: -141.937 where: short stacking energy: -66.256 Base-Backbone interact. energy: 0.796 local terms energy: -67.886188 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 3.793 (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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -203.704580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.704580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.299178 (E_RNA) where: Base-Base interactions energy: -122.757 where: short stacking energy: -58.546 Base-Backbone interact. energy: -0.536 local terms energy: -82.005265 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -11.031 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -162.086323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.086323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.969876 (E_RNA) where: Base-Base interactions energy: -95.880 where: short stacking energy: -60.924 Base-Backbone interact. energy: -0.292 local terms energy: -68.797410 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -116.247345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.247345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.298415 (E_RNA) where: Base-Base interactions energy: -71.695 where: short stacking energy: -44.907 Base-Backbone interact. energy: 0.133 local terms energy: -49.736681 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -3.327 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 5.051 (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: 25 Temperature: 1.300000 Total energy: -124.292862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.292862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.004533 (E_RNA) where: Base-Base interactions energy: -72.236 where: short stacking energy: -45.676 Base-Backbone interact. energy: -0.947 local terms energy: -54.821265 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 3.712 (S_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: 25 Temperature: 1.350000 Total energy: -119.061708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.061708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.018564 (E_RNA) where: Base-Base interactions energy: -69.055 where: short stacking energy: -43.756 Base-Backbone interact. energy: -0.205 local terms energy: -53.758564 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -265.534138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.534138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.272123 (E_RNA) where: Base-Base interactions energy: -165.866 where: short stacking energy: -102.551 Base-Backbone interact. energy: -0.017 local terms energy: -102.388342 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 2.738 (S_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: 26 Temperature: 0.950000 Total energy: -269.014568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.014568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.873038 (E_RNA) where: Base-Base interactions energy: -174.060 where: short stacking energy: -91.406 Base-Backbone interact. energy: -0.076 local terms energy: -96.736860 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -22.836 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -246.295360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.295360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.644107 (E_RNA) where: Base-Base interactions energy: -167.538 where: short stacking energy: -70.097 Base-Backbone interact. energy: -0.600 local terms energy: -81.505427 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -220.133530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.133530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.688304 (E_RNA) where: Base-Base interactions energy: -132.595 where: short stacking energy: -76.964 Base-Backbone interact. energy: -0.038 local terms energy: -95.054822 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -216.591568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.591568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.998384 (E_RNA) where: Base-Base interactions energy: -129.291 where: short stacking energy: -79.024 Base-Backbone interact. energy: -0.015 local terms energy: -87.692128 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -200.740963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.740963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.681124 (E_RNA) where: Base-Base interactions energy: -136.184 where: short stacking energy: -60.904 Base-Backbone interact. energy: -0.900 local terms energy: -67.597403 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -11.131 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -157.328807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.328807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.707393 (E_RNA) where: Base-Base interactions energy: -96.047 where: short stacking energy: -42.066 Base-Backbone interact. energy: -0.568 local terms energy: -63.092202 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -6.743 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: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -129.807131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.807131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.280814 (E_RNA) where: Base-Base interactions energy: -57.510 where: short stacking energy: -49.977 Base-Backbone interact. energy: -0.310 local terms energy: -76.460408 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -131.947091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.947091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.320687 (E_RNA) where: Base-Base interactions energy: -71.783 where: short stacking energy: -42.864 Base-Backbone interact. energy: -0.251 local terms energy: -68.286381 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 8.374 (S_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: -101.348161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.348161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.670768 (E_RNA) where: Base-Base interactions energy: -48.288 where: short stacking energy: -24.788 Base-Backbone interact. energy: 1.109 local terms energy: -56.491826 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -253.768492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.768492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.532175 (E_RNA) where: Base-Base interactions energy: -158.247 where: short stacking energy: -101.977 Base-Backbone interact. energy: -0.026 local terms energy: -98.259364 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -255.281521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.281521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.239444 (E_RNA) where: Base-Base interactions energy: -171.875 where: short stacking energy: -69.446 Base-Backbone interact. energy: -0.812 local terms energy: -86.552279 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -14.945 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -248.054718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.054718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.495484 (E_RNA) where: Base-Base interactions energy: -164.544 where: short stacking energy: -85.354 Base-Backbone interact. energy: -0.136 local terms energy: -86.815744 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. 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: -227.963019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.963019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.306804 (E_RNA) where: Base-Base interactions energy: -146.782 where: short stacking energy: -78.529 Base-Backbone interact. energy: 0.348 local terms energy: -86.873250 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -221.181802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.181802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.951578 (E_RNA) where: Base-Base interactions energy: -124.518 where: short stacking energy: -73.323 Base-Backbone interact. energy: -0.508 local terms energy: -96.925567 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -25.045 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: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -166.236893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.236893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.783686 (E_RNA) where: Base-Base interactions energy: -97.051 where: short stacking energy: -46.674 Base-Backbone interact. energy: -0.154 local terms energy: -71.578883 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -4.246 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: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -193.194941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.194941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.652431 (E_RNA) where: Base-Base interactions energy: -123.963 where: short stacking energy: -52.659 Base-Backbone interact. energy: 1.430 local terms energy: -78.118935 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 7.457 (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: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -115.542641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.542641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.438195 (E_RNA) where: Base-Base interactions energy: -50.978 where: short stacking energy: -37.203 Base-Backbone interact. energy: -0.223 local terms energy: -69.236347 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 4.896 (S_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: 27 Temperature: 1.300000 Total energy: -114.525602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.525602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.857681 (E_RNA) where: Base-Base interactions energy: -55.673 where: short stacking energy: -39.575 Base-Backbone interact. energy: -0.151 local terms energy: -63.033240 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -113.667522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.667522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.856451 (E_RNA) where: Base-Base interactions energy: -55.282 where: short stacking energy: -35.192 Base-Backbone interact. energy: -0.113 local terms energy: -60.460897 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -3.070 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: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -262.993160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.993160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.944778 (E_RNA) where: Base-Base interactions energy: -175.296 where: short stacking energy: -77.353 Base-Backbone interact. energy: -1.373 local terms energy: -92.276184 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -252.397482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.397482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.545018 (E_RNA) where: Base-Base interactions energy: -157.298 where: short stacking energy: -83.607 Base-Backbone interact. energy: 0.809 local terms energy: -99.056224 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -253.251356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.251356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.777861 (E_RNA) where: Base-Base interactions energy: -163.900 where: short stacking energy: -92.249 Base-Backbone interact. energy: -0.204 local terms energy: -96.673980 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -242.744136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.744136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.751348 (E_RNA) where: Base-Base interactions energy: -154.579 where: short stacking energy: -76.393 Base-Backbone interact. energy: -0.146 local terms energy: -90.026128 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 2.007 (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: 28 Temperature: 1.100000 Total energy: -206.638412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.638412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.646224 (E_RNA) where: Base-Base interactions energy: -116.762 where: short stacking energy: -76.225 Base-Backbone interact. energy: -0.686 local terms energy: -92.197936 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 3.008 (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: 28 Temperature: 1.150000 Total energy: -205.219621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.219621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.867980 (E_RNA) where: Base-Base interactions energy: -143.088 where: short stacking energy: -73.219 Base-Backbone interact. energy: -0.172 local terms energy: -65.607222 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 3.648 (S_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: 28 Temperature: 1.200000 Total energy: -146.534898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.534898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.344521 (E_RNA) where: Base-Base interactions energy: -69.655 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.043 local terms energy: -78.646118 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -17.022 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: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -125.346359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.346359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.742784 (E_RNA) where: Base-Base interactions energy: -49.592 where: short stacking energy: -31.137 Base-Backbone interact. energy: 0.120 local terms energy: -80.270683 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 4.396 (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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -191.975737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.975737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.585444 (E_RNA) where: Base-Base interactions energy: -118.079 where: short stacking energy: -62.877 Base-Backbone interact. energy: -0.145 local terms energy: -75.361787 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -117.312045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.312045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.510884 (E_RNA) where: Base-Base interactions energy: -58.823 where: short stacking energy: -38.657 Base-Backbone interact. energy: -1.356 local terms energy: -59.332038 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -264.629510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.629510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.009939 (E_RNA) where: Base-Base interactions energy: -182.520 where: short stacking energy: -84.920 Base-Backbone interact. energy: 0.328 local terms energy: -86.817338 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 4.380 (S_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: 29 Temperature: 0.950000 Total energy: -253.509070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.509070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.737495 (E_RNA) where: Base-Base interactions energy: -163.544 where: short stacking energy: -89.968 Base-Backbone interact. energy: 0.015 local terms energy: -103.208247 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 13.228 (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: 29 Temperature: 1.000000 Total energy: -246.530698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.530698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.034744 (E_RNA) where: Base-Base interactions energy: -140.678 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.065 local terms energy: -106.290902 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -246.677731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.677731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.721936 (E_RNA) where: Base-Base interactions energy: -157.294 where: short stacking energy: -82.979 Base-Backbone interact. energy: -0.216 local terms energy: -91.212119 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -21.441 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: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -192.686724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.686724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.165005 (E_RNA) where: Base-Base interactions energy: -121.408 where: short stacking energy: -66.592 Base-Backbone interact. energy: -0.253 local terms energy: -74.504771 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -189.905411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.905411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.393822 (E_RNA) where: Base-Base interactions energy: -115.584 where: short stacking energy: -67.912 Base-Backbone interact. energy: -0.217 local terms energy: -77.593486 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 3.488 (S_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: 29 Temperature: 1.200000 Total energy: -156.414185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.414185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.381052 (E_RNA) where: Base-Base interactions energy: -89.307 where: short stacking energy: -55.991 Base-Backbone interact. energy: -0.050 local terms energy: -72.023877 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -175.467479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.467479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.508749 (E_RNA) where: Base-Base interactions energy: -109.758 where: short stacking energy: -65.243 Base-Backbone interact. energy: -0.599 local terms energy: -67.151998 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -8.183 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: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -109.807942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.807942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.423806 (E_RNA) where: Base-Base interactions energy: -55.209 where: short stacking energy: -50.195 Base-Backbone interact. energy: 0.266 local terms energy: -57.480182 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 2.616 (S_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: -112.806431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.806431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.384788 (E_RNA) where: Base-Base interactions energy: -60.555 where: short stacking energy: -33.855 Base-Backbone interact. energy: 3.047 local terms energy: -56.876899 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: 2.030 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: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -261.759495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.759495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.064797 (E_RNA) where: Base-Base interactions energy: -175.530 where: short stacking energy: -95.465 Base-Backbone interact. energy: 0.622 local terms energy: -95.156503 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -250.314567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.314567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.486368 (E_RNA) where: Base-Base interactions energy: -161.535 where: short stacking energy: -80.128 Base-Backbone interact. energy: -0.158 local terms energy: -92.793172 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 4.172 (S_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: 30 Temperature: 1.000000 Total energy: -247.309683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.309683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.354334 (E_RNA) where: Base-Base interactions energy: -162.591 where: short stacking energy: -87.462 Base-Backbone interact. energy: -0.721 local terms energy: -86.041699 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -235.017923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.017923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.763634 (E_RNA) where: Base-Base interactions energy: -138.922 where: short stacking energy: -91.001 Base-Backbone interact. energy: -0.133 local terms energy: -97.708449 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -25.627 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: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -220.045011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.045011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.441026 (E_RNA) where: Base-Base interactions energy: -129.141 where: short stacking energy: -71.038 Base-Backbone interact. energy: -0.196 local terms energy: -92.104073 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -194.920541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.920541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.708159 (E_RNA) where: Base-Base interactions energy: -120.947 where: short stacking energy: -62.921 Base-Backbone interact. energy: 3.461 local terms energy: -80.222754 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -14.087 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -190.007262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.007262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.432838 (E_RNA) where: Base-Base interactions energy: -114.773 where: short stacking energy: -71.106 Base-Backbone interact. energy: -0.179 local terms energy: -79.481002 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -157.629453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.629453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.025106 (E_RNA) where: Base-Base interactions energy: -90.139 where: short stacking energy: -62.850 Base-Backbone interact. energy: -0.409 local terms energy: -72.477158 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 5.396 (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: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -112.141827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.141827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.504118 (E_RNA) where: Base-Base interactions energy: -54.781 where: short stacking energy: -36.641 Base-Backbone interact. energy: 0.741 local terms energy: -61.464296 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. 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: -127.156472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.156472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.847036 (E_RNA) where: Base-Base interactions energy: -58.398 where: short stacking energy: -39.433 Base-Backbone interact. energy: -0.386 local terms energy: -71.062426 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -3.238 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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -257.785369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.785369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.394864 (E_RNA) where: Base-Base interactions energy: -174.573 where: short stacking energy: -97.466 Base-Backbone interact. energy: -0.008 local terms energy: -96.814351 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 13.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -249.090351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.090351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.648042 (E_RNA) where: Base-Base interactions energy: -165.126 where: short stacking energy: -76.508 Base-Backbone interact. energy: -1.406 local terms energy: -85.116650 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 2.558 (S_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: 31 Temperature: 1.000000 Total energy: -239.694310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.694310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.530362 (E_RNA) where: Base-Base interactions energy: -147.080 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.518 local terms energy: -95.932317 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -245.439368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.439368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.996381 (E_RNA) where: Base-Base interactions energy: -154.891 where: short stacking energy: -92.917 Base-Backbone interact. energy: -0.005 local terms energy: -92.100475 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -244.665987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.665987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.694073 (E_RNA) where: Base-Base interactions energy: -150.361 where: short stacking energy: -93.984 Base-Backbone interact. energy: -0.087 local terms energy: -95.246936 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -185.707459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.707459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.252544 (E_RNA) where: Base-Base interactions energy: -114.168 where: short stacking energy: -67.256 Base-Backbone interact. energy: -0.796 local terms energy: -74.287634 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 3.545 (S_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: 31 Temperature: 1.200000 Total energy: -206.362438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.362438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.202658 (E_RNA) where: Base-Base interactions energy: -126.250 where: short stacking energy: -75.014 Base-Backbone interact. energy: -0.214 local terms energy: -80.738607 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -149.020647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.020647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.814561 (E_RNA) where: Base-Base interactions energy: -88.240 where: short stacking energy: -59.640 Base-Backbone interact. energy: -0.888 local terms energy: -64.686539 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 4.794 (S_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: 31 Temperature: 1.300000 Total energy: -154.795350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.795350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.340344 (E_RNA) where: Base-Base interactions energy: -93.791 where: short stacking energy: -51.162 Base-Backbone interact. energy: -1.646 local terms energy: -62.903337 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 3.545 (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: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -113.249875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.249875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.762183 (E_RNA) where: Base-Base interactions energy: -48.328 where: short stacking energy: -37.752 Base-Backbone interact. energy: 0.312 local terms energy: -67.746533 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -6.160 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: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -250.725548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.725548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.015043 (E_RNA) where: Base-Base interactions energy: -164.913 where: short stacking energy: -84.529 Base-Backbone interact. energy: -0.396 local terms energy: -93.705578 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 8.289 (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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -261.714953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.714953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.774374 (E_RNA) where: Base-Base interactions energy: -177.212 where: short stacking energy: -72.488 Base-Backbone interact. energy: -0.288 local terms energy: -86.274823 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -20.773 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: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -257.850263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.850263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.616588 (E_RNA) where: Base-Base interactions energy: -162.520 where: short stacking energy: -102.393 Base-Backbone interact. energy: -0.022 local terms energy: -97.074473 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.673 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: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -226.425372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.425372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.306503 (E_RNA) where: Base-Base interactions energy: -137.530 where: short stacking energy: -71.365 Base-Backbone interact. energy: -1.043 local terms energy: -93.732928 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 5.881 (S_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: 32 Temperature: 1.100000 Total energy: -237.803246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.803246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.875503 (E_RNA) where: Base-Base interactions energy: -143.915 where: short stacking energy: -80.486 Base-Backbone interact. energy: -0.617 local terms energy: -94.342819 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -155.286564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.286564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.005232 (E_RNA) where: Base-Base interactions energy: -83.452 where: short stacking energy: -56.856 Base-Backbone interact. energy: -0.272 local terms energy: -72.280283 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -187.053606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.053606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.690089 (E_RNA) where: Base-Base interactions energy: -106.840 where: short stacking energy: -55.395 Base-Backbone interact. energy: -0.194 local terms energy: -81.655705 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 1.636 (S_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: 32 Temperature: 1.250000 Total energy: -138.398956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.398956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.934314 (E_RNA) where: Base-Base interactions energy: -52.319 where: short stacking energy: -37.485 Base-Backbone interact. energy: -0.005 local terms energy: -86.609968 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -143.724284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.724284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.450450 (E_RNA) where: Base-Base interactions energy: -80.710 where: short stacking energy: -60.888 Base-Backbone interact. energy: -0.382 local terms energy: -67.359041 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -1.915 tors. eta vs tors. theta energy: -10.557 Dist. restrs. and SS energy: 4.726 (S_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: 32 Temperature: 1.350000 Total energy: -155.999798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.999798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.375497 (E_RNA) where: Base-Base interactions energy: -94.763 where: short stacking energy: -46.473 Base-Backbone interact. energy: -0.350 local terms energy: -62.262540 where: bonds (distance) C4'-P energy: -5.669 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -267.121386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.121386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.881002 (E_RNA) where: Base-Base interactions energy: -171.435 where: short stacking energy: -94.566 Base-Backbone interact. energy: -0.012 local terms energy: -102.433536 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 6.760 (S_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: -235.404511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.404511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.352300 (E_RNA) where: Base-Base interactions energy: -150.909 where: short stacking energy: -79.378 Base-Backbone interact. energy: -0.014 local terms energy: -85.429565 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -17.820 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: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -248.613916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.613916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.303847 (E_RNA) where: Base-Base interactions energy: -160.151 where: short stacking energy: -65.116 Base-Backbone interact. energy: -0.655 local terms energy: -89.497827 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -18.383 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: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -246.519100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.519100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.546176 (E_RNA) where: Base-Base interactions energy: -143.756 where: short stacking energy: -98.057 Base-Backbone interact. energy: -0.620 local terms energy: -103.170540 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -29.747 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -195.541706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.541706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.741142 (E_RNA) where: Base-Base interactions energy: -129.195 where: short stacking energy: -67.222 Base-Backbone interact. energy: 0.899 local terms energy: -72.445666 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -225.935884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.935884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.004694 (E_RNA) where: Base-Base interactions energy: -153.869 where: short stacking energy: -67.632 Base-Backbone interact. energy: -0.561 local terms energy: -76.575404 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -151.505887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.505887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.845946 (E_RNA) where: Base-Base interactions energy: -76.333 where: short stacking energy: -63.099 Base-Backbone interact. energy: -0.364 local terms energy: -76.149483 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -16.736 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: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -151.150949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.150949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.341807 (E_RNA) where: Base-Base interactions energy: -89.554 where: short stacking energy: -50.512 Base-Backbone interact. energy: 0.427 local terms energy: -64.214659 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -112.717504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.717504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.366953 (E_RNA) where: Base-Base interactions energy: -56.611 where: short stacking energy: -37.591 Base-Backbone interact. energy: -0.154 local terms energy: -59.601769 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -9.707 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -127.432005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.432005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.481755 (E_RNA) where: Base-Base interactions energy: -63.932 where: short stacking energy: -36.675 Base-Backbone interact. energy: -0.290 local terms energy: -65.259620 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -278.304014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.304014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.787939 (E_RNA) where: Base-Base interactions energy: -169.312 where: short stacking energy: -105.241 Base-Backbone interact. energy: -0.038 local terms energy: -110.438241 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 1.484 (S_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: 34 Temperature: 0.950000 Total energy: -250.752403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.752403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.160887 (E_RNA) where: Base-Base interactions energy: -165.272 where: short stacking energy: -94.130 Base-Backbone interact. energy: -0.002 local terms energy: -96.886860 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 11.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -242.644940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.644940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.777709 (E_RNA) where: Base-Base interactions energy: -150.846 where: short stacking energy: -94.535 Base-Backbone interact. energy: -0.464 local terms energy: -94.467186 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 3.133 (S_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: 34 Temperature: 1.050000 Total energy: -236.047574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.047574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.481615 (E_RNA) where: Base-Base interactions energy: -155.801 where: short stacking energy: -77.938 Base-Backbone interact. energy: 0.363 local terms energy: -82.043223 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -203.751003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.751003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.586221 (E_RNA) where: Base-Base interactions energy: -124.915 where: short stacking energy: -54.142 Base-Backbone interact. energy: -0.078 local terms energy: -79.592851 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -184.677988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.677988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.484187 (E_RNA) where: Base-Base interactions energy: -113.900 where: short stacking energy: -53.529 Base-Backbone interact. energy: 0.298 local terms energy: -76.882307 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -153.611518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.611518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.590345 (E_RNA) where: Base-Base interactions energy: -80.371 where: short stacking energy: -43.730 Base-Backbone interact. energy: 0.542 local terms energy: -75.761071 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -5.680 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -138.387875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.387875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.009466 (E_RNA) where: Base-Base interactions energy: -79.415 where: short stacking energy: -34.225 Base-Backbone interact. energy: -0.445 local terms energy: -63.149928 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 4.622 (S_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: 34 Temperature: 1.300000 Total energy: -152.785469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.785469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.272853 (E_RNA) where: Base-Base interactions energy: -82.184 where: short stacking energy: -58.625 Base-Backbone interact. energy: 0.540 local terms energy: -75.629240 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -114.591185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.591185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.829078 (E_RNA) where: Base-Base interactions energy: -51.670 where: short stacking energy: -32.658 Base-Backbone interact. energy: 0.248 local terms energy: -67.407070 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 4.238 (S_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: -277.664422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.664422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.757530 (E_RNA) where: Base-Base interactions energy: -165.892 where: short stacking energy: -99.507 Base-Backbone interact. energy: -0.081 local terms energy: -112.784596 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -31.944 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: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -247.704450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.704450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.359142 (E_RNA) where: Base-Base interactions energy: -148.370 where: short stacking energy: -99.909 Base-Backbone interact. energy: -0.590 local terms energy: -99.399366 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -28.789 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -230.237231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.237231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.634168 (E_RNA) where: Base-Base interactions energy: -158.823 where: short stacking energy: -86.170 Base-Backbone interact. energy: -1.340 local terms energy: -82.471636 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 12.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -222.246565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.246565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.151042 (E_RNA) where: Base-Base interactions energy: -138.133 where: short stacking energy: -62.778 Base-Backbone interact. energy: 0.165 local terms energy: -86.182434 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -13.655 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -229.476190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.476190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.907522 (E_RNA) where: Base-Base interactions energy: -151.752 where: short stacking energy: -75.358 Base-Backbone interact. energy: -0.368 local terms energy: -80.788356 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -11.522 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -192.167784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.167784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.781322 (E_RNA) where: Base-Base interactions energy: -112.954 where: short stacking energy: -69.528 Base-Backbone interact. energy: -0.098 local terms energy: -80.728380 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -151.318714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.318714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.052097 (E_RNA) where: Base-Base interactions energy: -84.055 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.926 local terms energy: -69.071552 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -7.970 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -183.247412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.247412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.812617 (E_RNA) where: Base-Base interactions energy: -118.216 where: short stacking energy: -54.634 Base-Backbone interact. energy: -0.697 local terms energy: -72.899379 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 8.565 (S_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: 35 Temperature: 1.300000 Total energy: -116.639831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.639831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.438537 (E_RNA) where: Base-Base interactions energy: -51.866 where: short stacking energy: -32.518 Base-Backbone interact. energy: -0.486 local terms energy: -69.086911 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -120.055872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.055872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.671326 (E_RNA) where: Base-Base interactions energy: -64.518 where: short stacking energy: -39.873 Base-Backbone interact. energy: -0.636 local terms energy: -55.517166 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -259.208918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.208918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.959261 (E_RNA) where: Base-Base interactions energy: -159.295 where: short stacking energy: -104.072 Base-Backbone interact. energy: -0.226 local terms energy: -100.437931 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -259.465179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.465179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.097811 (E_RNA) where: Base-Base interactions energy: -153.173 where: short stacking energy: -101.311 Base-Backbone interact. energy: -0.043 local terms energy: -106.881621 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -30.475 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: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -256.201549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.201549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.035450 (E_RNA) where: Base-Base interactions energy: -171.978 where: short stacking energy: -82.432 Base-Backbone interact. energy: -0.127 local terms energy: -84.930859 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -214.092547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.092547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.597017 (E_RNA) where: Base-Base interactions energy: -133.454 where: short stacking energy: -62.403 Base-Backbone interact. energy: -0.286 local terms energy: -85.857092 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 5.504 (S_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: 36 Temperature: 1.100000 Total energy: -217.812767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.812767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.311674 (E_RNA) where: Base-Base interactions energy: -134.152 where: short stacking energy: -71.254 Base-Backbone interact. energy: 0.180 local terms energy: -90.339434 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -193.964347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.964347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.515283 (E_RNA) where: Base-Base interactions energy: -119.368 where: short stacking energy: -66.548 Base-Backbone interact. energy: -0.056 local terms energy: -78.091033 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -11.483 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -217.263831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.263831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.991528 (E_RNA) where: Base-Base interactions energy: -134.878 where: short stacking energy: -77.426 Base-Backbone interact. energy: -0.040 local terms energy: -85.073446 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -137.464810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.464810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.289872 (E_RNA) where: Base-Base interactions energy: -81.290 where: short stacking energy: -40.154 Base-Backbone interact. energy: 1.459 local terms energy: -60.459071 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -6.190 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: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -124.469242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.469242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.900763 (E_RNA) where: Base-Base interactions energy: -62.327 where: short stacking energy: -35.119 Base-Backbone interact. energy: -0.166 local terms energy: -67.407522 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 5.432 (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: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -114.614442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.614442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.074464 (E_RNA) where: Base-Base interactions energy: -55.000 where: short stacking energy: -35.303 Base-Backbone interact. energy: -0.301 local terms energy: -63.773118 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -258.629042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.629042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.611704 (E_RNA) where: Base-Base interactions energy: -163.881 where: short stacking energy: -93.620 Base-Backbone interact. energy: -0.045 local terms energy: -97.685789 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -263.298693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.298693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.282244 (E_RNA) where: Base-Base interactions energy: -176.674 where: short stacking energy: -78.433 Base-Backbone interact. energy: -0.015 local terms energy: -88.592832 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -19.327 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: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -240.727562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.727562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.366274 (E_RNA) where: Base-Base interactions energy: -145.982 where: short stacking energy: -88.600 Base-Backbone interact. energy: -0.917 local terms energy: -98.467051 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 4.639 (S_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: 37 Temperature: 1.050000 Total energy: -227.634677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.634677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.498188 (E_RNA) where: Base-Base interactions energy: -140.171 where: short stacking energy: -78.724 Base-Backbone interact. energy: -1.646 local terms energy: -91.681831 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -193.796735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.796735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.070419 (E_RNA) where: Base-Base interactions energy: -136.958 where: short stacking energy: -72.538 Base-Backbone interact. energy: -0.147 local terms energy: -66.965889 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 10.274 (S_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: 37 Temperature: 1.150000 Total energy: -210.226666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.226666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.658593 (E_RNA) where: Base-Base interactions energy: -133.278 where: short stacking energy: -74.894 Base-Backbone interact. energy: 2.528 local terms energy: -84.908901 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -168.642106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.642106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.302393 (E_RNA) where: Base-Base interactions energy: -100.972 where: short stacking energy: -54.558 Base-Backbone interact. energy: -0.076 local terms energy: -70.253969 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 2.660 (S_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: 37 Temperature: 1.250000 Total energy: -140.755820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.755820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.415230 (E_RNA) where: Base-Base interactions energy: -84.848 where: short stacking energy: -37.666 Base-Backbone interact. energy: -0.621 local terms energy: -60.946163 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 5.659 (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: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -126.983715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.983715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.276803 (E_RNA) where: Base-Base interactions energy: -60.393 where: short stacking energy: -45.662 Base-Backbone interact. energy: -0.362 local terms energy: -68.521891 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -10.587 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: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -128.742264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.742264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.442811 (E_RNA) where: Base-Base interactions energy: -69.327 where: short stacking energy: -26.538 Base-Backbone interact. energy: -0.202 local terms energy: -63.914270 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -1.279 Dist. restrs. and SS energy: 4.701 (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: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -276.072160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.072160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.733489 (E_RNA) where: Base-Base interactions energy: -176.064 where: short stacking energy: -91.849 Base-Backbone interact. energy: 0.049 local terms energy: -102.718179 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -248.982146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.982146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.621250 (E_RNA) where: Base-Base interactions energy: -166.393 where: short stacking energy: -70.009 Base-Backbone interact. energy: -0.083 local terms energy: -86.144363 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -261.663930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.663930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.063022 (E_RNA) where: Base-Base interactions energy: -180.066 where: short stacking energy: -79.011 Base-Backbone interact. energy: -0.327 local terms energy: -88.669525 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -227.215564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.215564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.841719 (E_RNA) where: Base-Base interactions energy: -132.829 where: short stacking energy: -80.719 Base-Backbone interact. energy: -0.173 local terms energy: -95.839229 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -21.928 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: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -216.428305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.428305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.260450 (E_RNA) where: Base-Base interactions energy: -139.471 where: short stacking energy: -75.385 Base-Backbone interact. energy: -0.297 local terms energy: -81.492328 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 4.832 (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: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -197.823753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.823753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.253120 (E_RNA) where: Base-Base interactions energy: -126.656 where: short stacking energy: -63.529 Base-Backbone interact. energy: -0.144 local terms energy: -75.453128 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -149.123713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.123713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.636846 (E_RNA) where: Base-Base interactions energy: -90.697 where: short stacking energy: -51.418 Base-Backbone interact. energy: -0.784 local terms energy: -60.156675 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -130.293628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.293628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.626100 (E_RNA) where: Base-Base interactions energy: -69.106 where: short stacking energy: -49.333 Base-Backbone interact. energy: -0.143 local terms energy: -63.377458 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -105.841035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.841035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.063851 (E_RNA) where: Base-Base interactions energy: -42.124 where: short stacking energy: -40.168 Base-Backbone interact. energy: -0.479 local terms energy: -68.460957 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -116.787129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.787129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.933206 (E_RNA) where: Base-Base interactions energy: -54.708 where: short stacking energy: -40.448 Base-Backbone interact. energy: 1.660 local terms energy: -65.885323 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -5.240 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: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -253.699006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.699006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.145850 (E_RNA) where: Base-Base interactions energy: -156.987 where: short stacking energy: -85.759 Base-Backbone interact. energy: -0.110 local terms energy: -98.048850 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -276.169768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.169768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.300347 (E_RNA) where: Base-Base interactions energy: -185.531 where: short stacking energy: -86.149 Base-Backbone interact. energy: -1.064 local terms energy: -95.705611 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -258.796986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.796986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.383202 (E_RNA) where: Base-Base interactions energy: -174.938 where: short stacking energy: -75.609 Base-Backbone interact. energy: -0.342 local terms energy: -88.103159 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 4.586 (S_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: 39 Temperature: 1.050000 Total energy: -249.584462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.584462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.561057 (E_RNA) where: Base-Base interactions energy: -170.236 where: short stacking energy: -88.225 Base-Backbone interact. energy: -0.030 local terms energy: -83.294937 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 3.977 (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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -214.440451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.440451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.369718 (E_RNA) where: Base-Base interactions energy: -135.395 where: short stacking energy: -69.051 Base-Backbone interact. energy: -0.652 local terms energy: -85.322534 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -146.701810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.701810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.051829 (E_RNA) where: Base-Base interactions energy: -79.076 where: short stacking energy: -60.856 Base-Backbone interact. energy: -0.270 local terms energy: -69.705994 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -204.661670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.661670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.197597 (E_RNA) where: Base-Base interactions energy: -136.748 where: short stacking energy: -63.376 Base-Backbone interact. energy: -0.240 local terms energy: -73.209158 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 5.536 (S_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: 39 Temperature: 1.250000 Total energy: -123.205594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.205594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373827 (E_RNA) where: Base-Base interactions energy: -56.387 where: short stacking energy: -36.515 Base-Backbone interact. energy: -0.168 local terms energy: -67.818534 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -117.057614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.057614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.360610 (E_RNA) where: Base-Base interactions energy: -56.671 where: short stacking energy: -35.981 Base-Backbone interact. energy: 2.481 local terms energy: -67.170481 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -116.554440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.554440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.683767 (E_RNA) where: Base-Base interactions energy: -53.889 where: short stacking energy: -47.559 Base-Backbone interact. energy: -0.272 local terms energy: -64.522664 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -11.401 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: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -271.405599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.405599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.064509 (E_RNA) where: Base-Base interactions energy: -186.728 where: short stacking energy: -85.668 Base-Backbone interact. energy: -0.209 local terms energy: -90.127360 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -240.964395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.964395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.786339 (E_RNA) where: Base-Base interactions energy: -148.296 where: short stacking energy: -89.308 Base-Backbone interact. energy: -0.258 local terms energy: -96.231987 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -254.874356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.874356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.905538 (E_RNA) where: Base-Base interactions energy: -178.749 where: short stacking energy: -79.797 Base-Backbone interact. energy: -0.706 local terms energy: -80.450600 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -0.546 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 5.031 (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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -237.035933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.035933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.086664 (E_RNA) where: Base-Base interactions energy: -148.604 where: short stacking energy: -83.610 Base-Backbone interact. energy: -0.007 local terms energy: -93.475998 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 5.051 (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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -201.736964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.736964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.783965 (E_RNA) where: Base-Base interactions energy: -134.194 where: short stacking energy: -71.331 Base-Backbone interact. energy: 1.621 local terms energy: -79.210983 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 10.047 (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: 40 Temperature: 1.150000 Total energy: -146.093052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.093052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.553448 (E_RNA) where: Base-Base interactions energy: -82.486 where: short stacking energy: -41.630 Base-Backbone interact. energy: -0.516 local terms energy: -66.551101 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 3.460 (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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -189.646331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.646331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.254833 (E_RNA) where: Base-Base interactions energy: -114.098 where: short stacking energy: -55.926 Base-Backbone interact. energy: 0.153 local terms energy: -82.309902 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 6.609 (S_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: 40 Temperature: 1.250000 Total energy: -120.415863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.415863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.587214 (E_RNA) where: Base-Base interactions energy: -60.791 where: short stacking energy: -41.919 Base-Backbone interact. energy: -0.225 local terms energy: -63.571621 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 4.171 (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: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -109.312595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.312595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.370820 (E_RNA) where: Base-Base interactions energy: -52.736 where: short stacking energy: -32.805 Base-Backbone interact. energy: -0.245 local terms energy: -63.389603 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -0.717 Dist. restrs. and SS energy: 7.058 (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: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -113.336865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.336865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.315553 (E_RNA) where: Base-Base interactions energy: -73.542 where: short stacking energy: -43.009 Base-Backbone interact. energy: 5.065 local terms energy: -48.838887 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: 2.086 Dist. restrs. and SS energy: 3.979 (S_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: -282.259478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.259478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.046388 (E_RNA) where: Base-Base interactions energy: -193.006 where: short stacking energy: -93.234 Base-Backbone interact. energy: -0.081 local terms energy: -93.960062 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -259.271080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.271080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.480711 (E_RNA) where: Base-Base interactions energy: -180.179 where: short stacking energy: -67.242 Base-Backbone interact. energy: 0.776 local terms energy: -84.077890 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -236.084252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.084252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.899588 (E_RNA) where: Base-Base interactions energy: -147.588 where: short stacking energy: -81.342 Base-Backbone interact. energy: -0.139 local terms energy: -94.173115 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 5.815 (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: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -231.975447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.975447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.701780 (E_RNA) where: Base-Base interactions energy: -144.151 where: short stacking energy: -84.827 Base-Backbone interact. energy: -0.783 local terms energy: -88.767253 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -21.168 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: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -203.663240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.663240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.217826 (E_RNA) where: Base-Base interactions energy: -128.570 where: short stacking energy: -60.861 Base-Backbone interact. energy: -0.086 local terms energy: -79.561286 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -12.056 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -188.331628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.331628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.390487 (E_RNA) where: Base-Base interactions energy: -126.065 where: short stacking energy: -58.451 Base-Backbone interact. energy: -0.541 local terms energy: -66.784376 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 5.059 (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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -160.168811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.168811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.867543 (E_RNA) where: Base-Base interactions energy: -90.988 where: short stacking energy: -41.742 Base-Backbone interact. energy: 0.357 local terms energy: -73.235980 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -119.922868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.922868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.489815 (E_RNA) where: Base-Base interactions energy: -61.352 where: short stacking energy: -33.014 Base-Backbone interact. energy: 0.338 local terms energy: -62.476648 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 3.567 (S_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: 41 Temperature: 1.300000 Total energy: -105.375928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.375928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.409076 (E_RNA) where: Base-Base interactions energy: -53.084 where: short stacking energy: -28.910 Base-Backbone interact. energy: 0.144 local terms energy: -53.469377 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: 3.651 Dist. restrs. and SS energy: 1.033 (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: 41 Temperature: 1.350000 Total energy: -109.730677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.730677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.396571 (E_RNA) where: Base-Base interactions energy: -50.305 where: short stacking energy: -33.520 Base-Backbone interact. energy: -0.154 local terms energy: -59.936828 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -3.433 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: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -277.425721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.425721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.600373 (E_RNA) where: Base-Base interactions energy: -190.561 where: short stacking energy: -92.210 Base-Backbone interact. energy: -0.545 local terms energy: -93.494180 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -257.578918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.578918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.883375 (E_RNA) where: Base-Base interactions energy: -175.865 where: short stacking energy: -61.576 Base-Backbone interact. energy: -0.388 local terms energy: -84.629962 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -248.270924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.270924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.274284 (E_RNA) where: Base-Base interactions energy: -149.458 where: short stacking energy: -97.063 Base-Backbone interact. energy: -0.001 local terms energy: -99.815794 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -29.438 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: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -234.466545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.466545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.009268 (E_RNA) where: Base-Base interactions energy: -140.749 where: short stacking energy: -88.126 Base-Backbone interact. energy: 1.529 local terms energy: -95.789395 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -213.094129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.094129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.516888 (E_RNA) where: Base-Base interactions energy: -137.602 where: short stacking energy: -66.522 Base-Backbone interact. energy: -0.194 local terms energy: -82.720937 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -172.970367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.970367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.151876 (E_RNA) where: Base-Base interactions energy: -96.989 where: short stacking energy: -62.316 Base-Backbone interact. energy: -0.482 local terms energy: -79.680859 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -146.289950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.289950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.381731 (E_RNA) where: Base-Base interactions energy: -69.628 where: short stacking energy: -47.662 Base-Backbone interact. energy: -0.066 local terms energy: -78.687362 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 2.092 (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: 42 Temperature: 1.250000 Total energy: -138.291265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.291265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.246477 (E_RNA) where: Base-Base interactions energy: -61.517 where: short stacking energy: -45.475 Base-Backbone interact. energy: -0.160 local terms energy: -81.569450 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 4.955 (S_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: 42 Temperature: 1.300000 Total energy: -109.208415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.208415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.286841 (E_RNA) where: Base-Base interactions energy: -52.267 where: short stacking energy: -28.958 Base-Backbone interact. energy: -1.383 local terms energy: -56.636338 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: 5.510 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -110.756299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.756299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.074760 (E_RNA) where: Base-Base interactions energy: -63.886 where: short stacking energy: -36.487 Base-Backbone interact. energy: -0.137 local terms energy: -50.052146 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: 0.799 Dist. restrs. and SS energy: 3.318 (S_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: -279.679157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.679157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.468852 (E_RNA) where: Base-Base interactions energy: -193.089 where: short stacking energy: -93.441 Base-Backbone interact. energy: -1.129 local terms energy: -92.250308 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 6.790 (S_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: 43 Temperature: 0.950000 Total energy: -254.565457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.565457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.337117 (E_RNA) where: Base-Base interactions energy: -157.732 where: short stacking energy: -97.362 Base-Backbone interact. energy: -0.001 local terms energy: -97.604909 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -232.454671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.454671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.125148 (E_RNA) where: Base-Base interactions energy: -155.526 where: short stacking energy: -72.006 Base-Backbone interact. energy: -0.512 local terms energy: -82.087832 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 5.670 (S_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: 43 Temperature: 1.050000 Total energy: -240.229321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.229321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.631967 (E_RNA) where: Base-Base interactions energy: -147.743 where: short stacking energy: -90.276 Base-Backbone interact. energy: -0.306 local terms energy: -93.582941 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -25.312 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: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -205.952209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.952209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.638392 (E_RNA) where: Base-Base interactions energy: -132.910 where: short stacking energy: -62.064 Base-Backbone interact. energy: -0.210 local terms energy: -75.517915 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -166.085918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.085918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.652928 (E_RNA) where: Base-Base interactions energy: -102.217 where: short stacking energy: -51.716 Base-Backbone interact. energy: -0.142 local terms energy: -65.293924 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -125.681751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.681751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.743814 (E_RNA) where: Base-Base interactions energy: -62.223 where: short stacking energy: -39.778 Base-Backbone interact. energy: -0.203 local terms energy: -65.318052 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -127.468004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.468004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.707547 (E_RNA) where: Base-Base interactions energy: -66.097 where: short stacking energy: -41.018 Base-Backbone interact. energy: -0.297 local terms energy: -69.313114 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 8.240 (S_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: 43 Temperature: 1.300000 Total energy: -125.416708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.416708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.844185 (E_RNA) where: Base-Base interactions energy: -52.781 where: short stacking energy: -44.239 Base-Backbone interact. energy: -0.131 local terms energy: -74.931352 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -7.145 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: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -120.832102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.832102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.503847 (E_RNA) where: Base-Base interactions energy: -56.619 where: short stacking energy: -38.802 Base-Backbone interact. energy: -0.118 local terms energy: -68.766858 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 4.672 (S_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: -272.239846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.239846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.741332 (E_RNA) where: Base-Base interactions energy: -185.682 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.099 local terms energy: -91.960214 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -265.391333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.391333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.591942 (E_RNA) where: Base-Base interactions energy: -163.431 where: short stacking energy: -108.108 Base-Backbone interact. energy: -0.703 local terms energy: -102.458539 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -249.961778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.961778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.073865 (E_RNA) where: Base-Base interactions energy: -167.538 where: short stacking energy: -74.139 Base-Backbone interact. energy: -0.488 local terms energy: -87.047247 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 5.112 (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: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -241.592829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.592829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.278093 (E_RNA) where: Base-Base interactions energy: -166.452 where: short stacking energy: -85.376 Base-Backbone interact. energy: -0.577 local terms energy: -77.249419 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -215.072784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.072784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.147942 (E_RNA) where: Base-Base interactions energy: -139.426 where: short stacking energy: -64.573 Base-Backbone interact. energy: 0.364 local terms energy: -80.085475 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -11.749 Dist. restrs. and SS energy: 4.075 (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: 44 Temperature: 1.150000 Total energy: -156.325153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.325153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.393237 (E_RNA) where: Base-Base interactions energy: -85.244 where: short stacking energy: -60.725 Base-Backbone interact. energy: -0.341 local terms energy: -74.808067 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -160.763822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.763822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.561443 (E_RNA) where: Base-Base interactions energy: -85.141 where: short stacking energy: -40.069 Base-Backbone interact. energy: -0.022 local terms energy: -78.398085 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -7.032 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: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -127.421471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.421471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.787865 (E_RNA) where: Base-Base interactions energy: -61.844 where: short stacking energy: -47.769 Base-Backbone interact. energy: -0.489 local terms energy: -66.454496 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -9.455 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: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -126.789455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.789455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.564065 (E_RNA) where: Base-Base interactions energy: -61.062 where: short stacking energy: -38.568 Base-Backbone interact. energy: 0.731 local terms energy: -68.233107 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: 0.583 Dist. restrs. and SS energy: 1.775 (S_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: 44 Temperature: 1.350000 Total energy: -122.616027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.616027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.131684 (E_RNA) where: Base-Base interactions energy: -55.996 where: short stacking energy: -43.612 Base-Backbone interact. energy: -0.736 local terms energy: -66.400210 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -278.318167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.318167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.181646 (E_RNA) where: Base-Base interactions energy: -194.203 where: short stacking energy: -83.319 Base-Backbone interact. energy: -0.737 local terms energy: -89.242258 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 5.863 (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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -258.324529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.324529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.851507 (E_RNA) where: Base-Base interactions energy: -175.653 where: short stacking energy: -87.128 Base-Backbone interact. energy: -0.201 local terms energy: -88.997491 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 6.527 (S_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: 45 Temperature: 1.000000 Total energy: -237.882093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.882093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.371504 (E_RNA) where: Base-Base interactions energy: -144.629 where: short stacking energy: -85.955 Base-Backbone interact. energy: -0.055 local terms energy: -95.687762 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -229.374030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.374030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.989870 (E_RNA) where: Base-Base interactions energy: -153.402 where: short stacking energy: -82.567 Base-Backbone interact. energy: -0.835 local terms energy: -81.752374 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -200.570499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.570499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.390495 (E_RNA) where: Base-Base interactions energy: -127.255 where: short stacking energy: -70.872 Base-Backbone interact. energy: -0.167 local terms energy: -79.967805 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -158.903920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.903920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.923043 (E_RNA) where: Base-Base interactions energy: -81.905 where: short stacking energy: -55.131 Base-Backbone interact. energy: -0.235 local terms energy: -79.782830 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -11.772 Dist. restrs. and SS energy: 3.019 (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: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -132.583070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.583070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.527948 (E_RNA) where: Base-Base interactions energy: -69.384 where: short stacking energy: -54.923 Base-Backbone interact. energy: -0.144 local terms energy: -67.999403 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: 4.945 (S_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: 45 Temperature: 1.250000 Total energy: -108.404078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.404078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.393459 (E_RNA) where: Base-Base interactions energy: -50.390 where: short stacking energy: -35.251 Base-Backbone interact. energy: 0.951 local terms energy: -60.953896 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -8.984 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -119.804739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.804739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.702093 (E_RNA) where: Base-Base interactions energy: -59.105 where: short stacking energy: -41.490 Base-Backbone interact. energy: -0.146 local terms energy: -63.450961 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 2.897 (S_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: 45 Temperature: 1.350000 Total energy: -114.043106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.043106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.136393 (E_RNA) where: Base-Base interactions energy: -58.287 where: short stacking energy: -32.343 Base-Backbone interact. energy: -0.186 local terms energy: -61.663373 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: 0.215 Dist. restrs. and SS energy: 6.093 (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: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -273.996953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.996953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.806009 (E_RNA) where: Base-Base interactions energy: -180.198 where: short stacking energy: -87.389 Base-Backbone interact. energy: -0.394 local terms energy: -99.214243 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -274.453208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.453208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.835569 (E_RNA) where: Base-Base interactions energy: -186.373 where: short stacking energy: -93.057 Base-Backbone interact. energy: -0.544 local terms energy: -94.918335 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -232.050030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.050030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.097949 (E_RNA) where: Base-Base interactions energy: -161.726 where: short stacking energy: -76.704 Base-Backbone interact. energy: 2.181 local terms energy: -82.553179 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 10.048 (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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -234.453046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.453046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.424624 (E_RNA) where: Base-Base interactions energy: -143.665 where: short stacking energy: -92.774 Base-Backbone interact. energy: -0.046 local terms energy: -91.714042 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.972 (S_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: 46 Temperature: 1.100000 Total energy: -215.284464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.284464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.894128 (E_RNA) where: Base-Base interactions energy: -142.393 where: short stacking energy: -77.241 Base-Backbone interact. energy: -0.331 local terms energy: -78.169559 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -138.934798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.934798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.515187 (E_RNA) where: Base-Base interactions energy: -65.396 where: short stacking energy: -55.018 Base-Backbone interact. energy: -0.122 local terms energy: -76.996603 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -11.184 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -133.940301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.940301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.755248 (E_RNA) where: Base-Base interactions energy: -62.902 where: short stacking energy: -50.510 Base-Backbone interact. energy: -0.352 local terms energy: -76.501466 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 5.815 (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: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -113.487441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.487441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.381405 (E_RNA) where: Base-Base interactions energy: -57.154 where: short stacking energy: -34.958 Base-Backbone interact. energy: -0.135 local terms energy: -60.092351 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -1.951 Dist. restrs. and SS energy: 3.894 (S_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: 46 Temperature: 1.300000 Total energy: -123.667675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.667675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.747251 (E_RNA) where: Base-Base interactions energy: -69.128 where: short stacking energy: -37.428 Base-Backbone interact. energy: 0.491 local terms energy: -58.109465 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 3.080 (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: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -103.300464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.300464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.504490 (E_RNA) where: Base-Base interactions energy: -56.783 where: short stacking energy: -44.030 Base-Backbone interact. energy: 5.013 local terms energy: -58.734335 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -279.484127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.484127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.757510 (E_RNA) where: Base-Base interactions energy: -195.105 where: short stacking energy: -89.292 Base-Backbone interact. energy: -0.332 local terms energy: -90.320338 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -245.019081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.019081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.428372 (E_RNA) where: Base-Base interactions energy: -166.326 where: short stacking energy: -84.258 Base-Backbone interact. energy: -1.153 local terms energy: -85.949004 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -273.145524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.145524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.376867 (E_RNA) where: Base-Base interactions energy: -188.790 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.136 local terms energy: -90.450117 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -225.434610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.434610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.416476 (E_RNA) where: Base-Base interactions energy: -140.715 where: short stacking energy: -85.934 Base-Backbone interact. energy: -0.101 local terms energy: -85.600850 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -207.949414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.949414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.495071 (E_RNA) where: Base-Base interactions energy: -141.271 where: short stacking energy: -64.832 Base-Backbone interact. energy: -0.156 local terms energy: -70.068190 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 3.546 (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: 47 Temperature: 1.150000 Total energy: -161.989533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.989533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.646712 (E_RNA) where: Base-Base interactions energy: -91.394 where: short stacking energy: -46.544 Base-Backbone interact. energy: -0.161 local terms energy: -71.091339 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -153.109949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.109949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.433426 (E_RNA) where: Base-Base interactions energy: -79.597 where: short stacking energy: -37.511 Base-Backbone interact. energy: -0.468 local terms energy: -76.368203 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 3.323 (S_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: 47 Temperature: 1.250000 Total energy: -125.445276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.445276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.806232 (E_RNA) where: Base-Base interactions energy: -64.802 where: short stacking energy: -49.823 Base-Backbone interact. energy: -0.176 local terms energy: -65.827681 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -135.058068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.058068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.346547 (E_RNA) where: Base-Base interactions energy: -64.920 where: short stacking energy: -54.559 Base-Backbone interact. energy: -0.477 local terms energy: -74.949439 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -11.699 Dist. restrs. and SS energy: 5.288 (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: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -109.161828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.161828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.178389 (E_RNA) where: Base-Base interactions energy: -59.636 where: short stacking energy: -33.495 Base-Backbone interact. energy: -0.329 local terms energy: -52.213435 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: 1.242 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: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -257.505365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.505365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.188266 (E_RNA) where: Base-Base interactions energy: -167.272 where: short stacking energy: -83.650 Base-Backbone interact. energy: -0.050 local terms energy: -97.866613 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -261.670664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.670664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.263385 (E_RNA) where: Base-Base interactions energy: -181.437 where: short stacking energy: -86.979 Base-Backbone interact. energy: -0.018 local terms energy: -84.808651 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -269.634222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.634222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.269577 (E_RNA) where: Base-Base interactions energy: -189.219 where: short stacking energy: -85.773 Base-Backbone interact. energy: -0.522 local terms energy: -87.528164 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -229.626729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.626729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.144417 (E_RNA) where: Base-Base interactions energy: -135.651 where: short stacking energy: -87.782 Base-Backbone interact. energy: -0.070 local terms energy: -95.423231 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -24.436 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -206.372399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.372399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.106880 (E_RNA) where: Base-Base interactions energy: -116.864 where: short stacking energy: -63.617 Base-Backbone interact. energy: -0.442 local terms energy: -91.800938 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -179.055446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.055446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.821001 (E_RNA) where: Base-Base interactions energy: -107.160 where: short stacking energy: -55.132 Base-Backbone interact. energy: -0.308 local terms energy: -74.352811 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -141.300902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.300902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.667025 (E_RNA) where: Base-Base interactions energy: -77.108 where: short stacking energy: -56.283 Base-Backbone interact. energy: -0.410 local terms energy: -65.149474 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -7.205 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -124.371064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.371064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.969212 (E_RNA) where: Base-Base interactions energy: -71.097 where: short stacking energy: -52.606 Base-Backbone interact. energy: 0.351 local terms energy: -55.222597 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -5.465 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -125.068353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.068353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.732922 (E_RNA) where: Base-Base interactions energy: -58.043 where: short stacking energy: -49.568 Base-Backbone interact. energy: -0.160 local terms energy: -67.529924 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -9.928 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -105.544722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.544722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.830575 (E_RNA) where: Base-Base interactions energy: -55.861 where: short stacking energy: -47.148 Base-Backbone interact. energy: -0.117 local terms energy: -51.852716 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -261.002018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.002018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.453958 (E_RNA) where: Base-Base interactions energy: -173.522 where: short stacking energy: -88.548 Base-Backbone interact. energy: 0.858 local terms energy: -97.790262 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 9.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -281.585127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.585127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.977938 (E_RNA) where: Base-Base interactions energy: -191.802 where: short stacking energy: -91.624 Base-Backbone interact. energy: -0.629 local terms energy: -95.546524 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 6.393 (S_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: 49 Temperature: 1.000000 Total energy: -245.579927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.579927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.547527 (E_RNA) where: Base-Base interactions energy: -166.155 where: short stacking energy: -72.378 Base-Backbone interact. energy: -0.400 local terms energy: -84.992607 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 5.968 (S_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: 49 Temperature: 1.050000 Total energy: -196.772348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.772348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.619730 (E_RNA) where: Base-Base interactions energy: -108.266 where: short stacking energy: -67.686 Base-Backbone interact. energy: 0.072 local terms energy: -93.425224 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 4.847 (S_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: 49 Temperature: 1.100000 Total energy: -230.652947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.652947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.468060 (E_RNA) where: Base-Base interactions energy: -140.403 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.086 local terms energy: -93.979094 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -201.313559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.313559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.278147 (E_RNA) where: Base-Base interactions energy: -126.855 where: short stacking energy: -69.248 Base-Backbone interact. energy: -0.323 local terms energy: -75.099735 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -152.330022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.330022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.771836 (E_RNA) where: Base-Base interactions energy: -73.083 where: short stacking energy: -63.930 Base-Backbone interact. energy: -0.194 local terms energy: -80.494936 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -15.993 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -117.999913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.999913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.265935 (E_RNA) where: Base-Base interactions energy: -54.919 where: short stacking energy: -36.014 Base-Backbone interact. energy: -0.422 local terms energy: -63.925259 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -115.699586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.699586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.356483 (E_RNA) where: Base-Base interactions energy: -54.347 where: short stacking energy: -53.705 Base-Backbone interact. energy: -0.989 local terms energy: -66.020206 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -11.347 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -124.366443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.366443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.871252 (E_RNA) where: Base-Base interactions energy: -51.393 where: short stacking energy: -32.316 Base-Backbone interact. energy: -0.238 local terms energy: -74.240483 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -272.959093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.959093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.276801 (E_RNA) where: Base-Base interactions energy: -187.240 where: short stacking energy: -85.856 Base-Backbone interact. energy: -0.115 local terms energy: -90.921743 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -250.602156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.602156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.170458 (E_RNA) where: Base-Base interactions energy: -160.482 where: short stacking energy: -82.788 Base-Backbone interact. energy: -0.440 local terms energy: -98.248854 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 8.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -258.594891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.594891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.596909 (E_RNA) where: Base-Base interactions energy: -180.007 where: short stacking energy: -79.280 Base-Backbone interact. energy: 3.529 local terms energy: -87.119477 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 5.002 (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: 50 Temperature: 1.050000 Total energy: -202.188529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.188529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.693628 (E_RNA) where: Base-Base interactions energy: -122.807 where: short stacking energy: -70.005 Base-Backbone interact. energy: -0.582 local terms energy: -82.305087 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -217.338683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.338683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.903601 (E_RNA) where: Base-Base interactions energy: -134.157 where: short stacking energy: -77.652 Base-Backbone interact. energy: -0.046 local terms energy: -89.700077 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -218.828018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.828018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.617571 (E_RNA) where: Base-Base interactions energy: -129.914 where: short stacking energy: -77.573 Base-Backbone interact. energy: -0.144 local terms energy: -89.560039 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.790 (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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -166.905318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.905318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.940117 (E_RNA) where: Base-Base interactions energy: -90.856 where: short stacking energy: -75.439 Base-Backbone interact. energy: -0.056 local terms energy: -77.028099 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -161.529132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.529132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.120678 (E_RNA) where: Base-Base interactions energy: -84.769 where: short stacking energy: -53.094 Base-Backbone interact. energy: -0.345 local terms energy: -78.007217 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -118.218195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.218195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.663839 (E_RNA) where: Base-Base interactions energy: -69.765 where: short stacking energy: -46.609 Base-Backbone interact. energy: 0.668 local terms energy: -51.566266 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -4.462 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -123.569168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.569168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.399768 (E_RNA) where: Base-Base interactions energy: -67.768 where: short stacking energy: -35.797 Base-Backbone interact. energy: 0.011 local terms energy: -60.643214 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: 4.361 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. 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: -283.916013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.916013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.462979 (E_RNA) where: Base-Base interactions energy: -191.964 where: short stacking energy: -92.023 Base-Backbone interact. energy: -0.586 local terms energy: -97.913623 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -255.817216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.817216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.740704 (E_RNA) where: Base-Base interactions energy: -175.416 where: short stacking energy: -67.730 Base-Backbone interact. energy: -0.342 local terms energy: -81.983043 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -11.184 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -241.244407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.244407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.652976 (E_RNA) where: Base-Base interactions energy: -159.410 where: short stacking energy: -85.496 Base-Backbone interact. energy: 1.839 local terms energy: -90.081529 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -211.695199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.695199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.306250 (E_RNA) where: Base-Base interactions energy: -133.413 where: short stacking energy: -65.351 Base-Backbone interact. energy: -0.229 local terms energy: -85.664115 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 7.611 (S_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: 51 Temperature: 1.100000 Total energy: -203.111908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.111908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.008787 (E_RNA) where: Base-Base interactions energy: -120.590 where: short stacking energy: -68.127 Base-Backbone interact. energy: -0.221 local terms energy: -86.197390 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -226.491637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.491637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.973882 (E_RNA) where: Base-Base interactions energy: -142.168 where: short stacking energy: -79.546 Base-Backbone interact. energy: 1.132 local terms energy: -88.938017 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -20.158 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: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -190.184738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.184738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.944121 (E_RNA) where: Base-Base interactions energy: -116.362 where: short stacking energy: -66.370 Base-Backbone interact. energy: 0.474 local terms energy: -76.056246 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -128.576332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.576332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.010624 (E_RNA) where: Base-Base interactions energy: -67.933 where: short stacking energy: -55.277 Base-Backbone interact. energy: -0.390 local terms energy: -63.687572 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 3.434 (S_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: 51 Temperature: 1.300000 Total energy: -114.248114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.248114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.558441 (E_RNA) where: Base-Base interactions energy: -50.376 where: short stacking energy: -42.511 Base-Backbone interact. energy: 1.273 local terms energy: -67.455460 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -8.430 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: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -111.255393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.255393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.799758 (E_RNA) where: Base-Base interactions energy: -53.128 where: short stacking energy: -29.162 Base-Backbone interact. energy: 1.092 local terms energy: -63.764192 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. 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: -276.613304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.613304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.403053 (E_RNA) where: Base-Base interactions energy: -187.848 where: short stacking energy: -92.100 Base-Backbone interact. energy: -0.434 local terms energy: -95.120689 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -254.701288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.701288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.308005 (E_RNA) where: Base-Base interactions energy: -185.733 where: short stacking energy: -75.424 Base-Backbone interact. energy: -0.209 local terms energy: -75.365618 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -251.584244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.584244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.190796 (E_RNA) where: Base-Base interactions energy: -161.852 where: short stacking energy: -76.987 Base-Backbone interact. energy: -0.004 local terms energy: -94.334482 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -216.101901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.101901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.741970 (E_RNA) where: Base-Base interactions energy: -141.397 where: short stacking energy: -71.321 Base-Backbone interact. energy: -0.006 local terms energy: -82.338612 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 7.640 (S_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: 52 Temperature: 1.100000 Total energy: -185.686186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.686186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.904603 (E_RNA) where: Base-Base interactions energy: -104.319 where: short stacking energy: -60.039 Base-Backbone interact. energy: -0.108 local terms energy: -82.476909 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -199.427754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.427754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.117160 (E_RNA) where: Base-Base interactions energy: -123.151 where: short stacking energy: -69.009 Base-Backbone interact. energy: -0.163 local terms energy: -80.803113 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 4.689 (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: 52 Temperature: 1.200000 Total energy: -184.431328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.431328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.829385 (E_RNA) where: Base-Base interactions energy: -108.807 where: short stacking energy: -60.924 Base-Backbone interact. energy: -0.067 local terms energy: -79.955386 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -12.884 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -124.182572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.182572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.730316 (E_RNA) where: Base-Base interactions energy: -59.837 where: short stacking energy: -32.936 Base-Backbone interact. energy: -0.462 local terms energy: -66.431115 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -119.870159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.870159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.967357 (E_RNA) where: Base-Base interactions energy: -60.376 where: short stacking energy: -43.226 Base-Backbone interact. energy: -0.504 local terms energy: -65.087463 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 6.097 (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: 52 Temperature: 1.350000 Total energy: -110.005804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.005804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.283567 (E_RNA) where: Base-Base interactions energy: -46.737 where: short stacking energy: -38.606 Base-Backbone interact. energy: -0.685 local terms energy: -66.861595 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -12.097 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -279.111211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.111211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.703468 (E_RNA) where: Base-Base interactions energy: -193.576 where: short stacking energy: -92.175 Base-Backbone interact. energy: -0.603 local terms energy: -91.524814 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -268.597805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.597805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.750366 (E_RNA) where: Base-Base interactions energy: -180.708 where: short stacking energy: -80.571 Base-Backbone interact. energy: -0.709 local terms energy: -93.333467 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -235.819473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.819473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.723957 (E_RNA) where: Base-Base interactions energy: -157.858 where: short stacking energy: -65.258 Base-Backbone interact. energy: -0.083 local terms energy: -82.782622 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -220.385322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.385322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.344345 (E_RNA) where: Base-Base interactions energy: -144.534 where: short stacking energy: -76.513 Base-Backbone interact. energy: -0.747 local terms energy: -82.062704 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 6.959 (S_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: 53 Temperature: 1.100000 Total energy: -198.096873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.096873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.870023 (E_RNA) where: Base-Base interactions energy: -122.941 where: short stacking energy: -71.613 Base-Backbone interact. energy: -0.037 local terms energy: -79.892180 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 4.773 (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: 53 Temperature: 1.150000 Total energy: -206.506800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.506800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.995136 (E_RNA) where: Base-Base interactions energy: -124.807 where: short stacking energy: -76.730 Base-Backbone interact. energy: -0.047 local terms energy: -85.141291 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 3.488 (S_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: 53 Temperature: 1.200000 Total energy: -200.277699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.277699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.884999 (E_RNA) where: Base-Base interactions energy: -120.630 where: short stacking energy: -59.941 Base-Backbone interact. energy: -0.197 local terms energy: -83.057618 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -137.492085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.492085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.465493 (E_RNA) where: Base-Base interactions energy: -75.596 where: short stacking energy: -48.921 Base-Backbone interact. energy: -0.219 local terms energy: -67.651129 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 5.973 (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: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -125.251255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.251255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.925244 (E_RNA) where: Base-Base interactions energy: -58.414 where: short stacking energy: -41.626 Base-Backbone interact. energy: -0.451 local terms energy: -69.059944 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 2.674 (S_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: 53 Temperature: 1.350000 Total energy: -97.944043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.944043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.390459 (E_RNA) where: Base-Base interactions energy: -41.519 where: short stacking energy: -29.028 Base-Backbone interact. energy: -1.202 local terms energy: -58.669068 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -10.652 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 3.446 (S_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: 54 Temperature: 0.900000 Total energy: -280.790366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.790366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.647136 (E_RNA) where: Base-Base interactions energy: -188.184 where: short stacking energy: -88.767 Base-Backbone interact. energy: -0.493 local terms energy: -97.970954 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -278.789030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.789030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.644521 (E_RNA) where: Base-Base interactions energy: -196.146 where: short stacking energy: -94.940 Base-Backbone interact. energy: 0.609 local terms energy: -89.106930 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 5.855 (S_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: -232.953639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.953639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.365821 (E_RNA) where: Base-Base interactions energy: -146.678 where: short stacking energy: -82.294 Base-Backbone interact. energy: -0.098 local terms energy: -92.590442 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -193.357328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.357328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.717571 (E_RNA) where: Base-Base interactions energy: -124.602 where: short stacking energy: -71.174 Base-Backbone interact. energy: -0.386 local terms energy: -82.728990 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 14.360 (S_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: 54 Temperature: 1.100000 Total energy: -241.330468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.330468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.498478 (E_RNA) where: Base-Base interactions energy: -148.991 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.162 local terms energy: -93.345491 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -187.896475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.896475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.529050 (E_RNA) where: Base-Base interactions energy: -109.017 where: short stacking energy: -59.903 Base-Backbone interact. energy: -0.919 local terms energy: -80.592646 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -14.858 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -186.629510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.629510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.570013 (E_RNA) where: Base-Base interactions energy: -116.454 where: short stacking energy: -51.767 Base-Backbone interact. energy: -0.321 local terms energy: -72.794626 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 2.941 (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: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -136.671945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.671945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.061951 (E_RNA) where: Base-Base interactions energy: -71.539 where: short stacking energy: -50.226 Base-Backbone interact. energy: -0.292 local terms energy: -66.230380 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -131.170012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.170012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.229778 (E_RNA) where: Base-Base interactions energy: -56.598 where: short stacking energy: -41.749 Base-Backbone interact. energy: 0.010 local terms energy: -75.641873 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -107.887778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.887778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.281015 (E_RNA) where: Base-Base interactions energy: -50.312 where: short stacking energy: -35.438 Base-Backbone interact. energy: -0.431 local terms energy: -60.538118 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -277.462145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.462145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.210160 (E_RNA) where: Base-Base interactions energy: -192.882 where: short stacking energy: -85.017 Base-Backbone interact. energy: -0.450 local terms energy: -88.878536 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -18.441 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -266.498283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.498283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.767910 (E_RNA) where: Base-Base interactions energy: -177.639 where: short stacking energy: -84.667 Base-Backbone interact. energy: -0.698 local terms energy: -94.430275 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 6.270 (S_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: -239.865892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.865892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.854957 (E_RNA) where: Base-Base interactions energy: -157.768 where: short stacking energy: -79.955 Base-Backbone interact. energy: 1.620 local terms energy: -88.707308 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -13.022 Dist. restrs. and SS energy: 4.989 (S_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: 55 Temperature: 1.050000 Total energy: -228.270517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.270517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.433139 (E_RNA) where: Base-Base interactions energy: -140.720 where: short stacking energy: -88.102 Base-Backbone interact. energy: -0.630 local terms energy: -88.083145 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -21.686 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -196.921278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.921278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.572496 (E_RNA) where: Base-Base interactions energy: -115.052 where: short stacking energy: -65.452 Base-Backbone interact. energy: -0.627 local terms energy: -81.893328 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.651 (S_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: 55 Temperature: 1.150000 Total energy: -188.411298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.411298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.923514 (E_RNA) where: Base-Base interactions energy: -116.224 where: short stacking energy: -53.099 Base-Backbone interact. energy: -1.062 local terms energy: -75.637772 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -194.858651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.858651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.572909 (E_RNA) where: Base-Base interactions energy: -125.920 where: short stacking energy: -58.327 Base-Backbone interact. energy: -0.039 local terms energy: -74.613992 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 5.714 (S_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: 55 Temperature: 1.250000 Total energy: -137.756591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.756591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.585568 (E_RNA) where: Base-Base interactions energy: -72.657 where: short stacking energy: -52.423 Base-Backbone interact. energy: -0.216 local terms energy: -66.712251 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -4.697 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: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -145.457576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.457576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.810830 (E_RNA) where: Base-Base interactions energy: -77.296 where: short stacking energy: -48.587 Base-Backbone interact. energy: -0.088 local terms energy: -72.426736 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -110.268071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.268071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.371478 (E_RNA) where: Base-Base interactions energy: -55.541 where: short stacking energy: -42.842 Base-Backbone interact. energy: -0.194 local terms energy: -58.636778 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 4.103 (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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -285.149213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.149213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.875912 (E_RNA) where: Base-Base interactions energy: -194.265 where: short stacking energy: -84.991 Base-Backbone interact. energy: -0.611 local terms energy: -97.000425 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 6.727 (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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -260.731661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.731661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.579566 (E_RNA) where: Base-Base interactions energy: -174.391 where: short stacking energy: -77.406 Base-Backbone interact. energy: -1.143 local terms energy: -92.045928 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 6.848 (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: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -245.557383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.557383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.825809 (E_RNA) where: Base-Base interactions energy: -151.496 where: short stacking energy: -95.635 Base-Backbone interact. energy: -0.493 local terms energy: -94.837045 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -230.806156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.806156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.882560 (E_RNA) where: Base-Base interactions energy: -139.784 where: short stacking energy: -77.910 Base-Backbone interact. energy: -0.264 local terms energy: -93.834962 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -197.047971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.047971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.101453 (E_RNA) where: Base-Base interactions energy: -133.381 where: short stacking energy: -62.481 Base-Backbone interact. energy: -0.547 local terms energy: -68.173115 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 5.053 (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: 56 Temperature: 1.150000 Total energy: -188.121048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.121048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.346018 (E_RNA) where: Base-Base interactions energy: -121.725 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.067 local terms energy: -68.553420 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -7.911 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: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -175.781277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.781277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.357434 (E_RNA) where: Base-Base interactions energy: -109.097 where: short stacking energy: -47.706 Base-Backbone interact. energy: 0.031 local terms energy: -71.291123 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -187.169293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.169293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.889577 (E_RNA) where: Base-Base interactions energy: -125.559 where: short stacking energy: -58.156 Base-Backbone interact. energy: -0.734 local terms energy: -65.596222 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -120.882251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.882251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.422173 (E_RNA) where: Base-Base interactions energy: -55.151 where: short stacking energy: -39.704 Base-Backbone interact. energy: -0.347 local terms energy: -68.924139 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -108.198569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.198569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.974918 (E_RNA) where: Base-Base interactions energy: -50.134 where: short stacking energy: -34.999 Base-Backbone interact. energy: 0.353 local terms energy: -60.194451 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -2.044 Dist. restrs. and SS energy: 1.776 (S_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: 57 Temperature: 0.900000 Total energy: -277.143986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.143986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.011115 (E_RNA) where: Base-Base interactions energy: -190.170 where: short stacking energy: -84.982 Base-Backbone interact. energy: -1.611 local terms energy: -92.229878 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 6.867 (S_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: -248.530284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.530284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.829700 (E_RNA) where: Base-Base interactions energy: -154.975 where: short stacking energy: -100.658 Base-Backbone interact. energy: -0.120 local terms energy: -94.734825 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -244.087989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.087989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.445895 (E_RNA) where: Base-Base interactions energy: -166.077 where: short stacking energy: -73.904 Base-Backbone interact. energy: -0.314 local terms energy: -84.054842 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 6.358 (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: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -200.814710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.814710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.660184 (E_RNA) where: Base-Base interactions energy: -127.758 where: short stacking energy: -64.881 Base-Backbone interact. energy: -0.368 local terms energy: -80.533958 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 7.845 (S_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: 57 Temperature: 1.100000 Total energy: -224.605839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.605839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.476303 (E_RNA) where: Base-Base interactions energy: -149.449 where: short stacking energy: -87.367 Base-Backbone interact. energy: -0.014 local terms energy: -81.013719 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 5.870 (S_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: -201.878916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.878916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.633522 (E_RNA) where: Base-Base interactions energy: -125.194 where: short stacking energy: -61.664 Base-Backbone interact. energy: 2.989 local terms energy: -83.428763 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. 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: -199.356490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.356490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.133751 (E_RNA) where: Base-Base interactions energy: -124.245 where: short stacking energy: -67.134 Base-Backbone interact. energy: -0.703 local terms energy: -79.186139 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -157.651827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.651827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.807214 (E_RNA) where: Base-Base interactions energy: -97.852 where: short stacking energy: -49.486 Base-Backbone interact. energy: 0.724 local terms energy: -63.679209 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -125.068868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.068868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.129617 (E_RNA) where: Base-Base interactions energy: -55.364 where: short stacking energy: -41.603 Base-Backbone interact. energy: -0.118 local terms energy: -72.647953 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -8.095 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -123.703171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.703171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.105302 (E_RNA) where: Base-Base interactions energy: -59.752 where: short stacking energy: -40.745 Base-Backbone interact. energy: -0.162 local terms energy: -64.191491 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -5.319 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: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -285.281560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.281560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.688280 (E_RNA) where: Base-Base interactions energy: -199.774 where: short stacking energy: -85.775 Base-Backbone interact. energy: -1.458 local terms energy: -89.456679 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 5.407 (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: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -256.320349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.320349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.370164 (E_RNA) where: Base-Base interactions energy: -153.812 where: short stacking energy: -96.308 Base-Backbone interact. energy: 0.377 local terms energy: -105.935311 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -27.152 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -221.306779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.306779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.699757 (E_RNA) where: Base-Base interactions energy: -142.002 where: short stacking energy: -79.397 Base-Backbone interact. energy: -0.106 local terms energy: -86.591611 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -4.244 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 7.393 (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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -245.042968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.042968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.861103 (E_RNA) where: Base-Base interactions energy: -174.225 where: short stacking energy: -78.768 Base-Backbone interact. energy: -0.666 local terms energy: -75.970626 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 5.818 (S_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: 58 Temperature: 1.100000 Total energy: -200.637222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.637222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.599290 (E_RNA) where: Base-Base interactions energy: -132.733 where: short stacking energy: -71.178 Base-Backbone interact. energy: 1.624 local terms energy: -73.490145 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: 3.962 (S_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: 58 Temperature: 1.150000 Total energy: -215.580640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.580640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.764012 (E_RNA) where: Base-Base interactions energy: -127.953 where: short stacking energy: -67.910 Base-Backbone interact. energy: -0.025 local terms energy: -92.785153 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -188.918431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.918431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.347915 (E_RNA) where: Base-Base interactions energy: -116.129 where: short stacking energy: -66.294 Base-Backbone interact. energy: -0.593 local terms energy: -78.625197 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 6.429 (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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -161.839324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.839324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.296290 (E_RNA) where: Base-Base interactions energy: -95.415 where: short stacking energy: -50.642 Base-Backbone interact. energy: -0.771 local terms energy: -67.110455 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -112.692014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.692014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.008067 (E_RNA) where: Base-Base interactions energy: -61.023 where: short stacking energy: -38.805 Base-Backbone interact. energy: -0.349 local terms energy: -55.636107 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -117.626781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.626781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.002044 (E_RNA) where: Base-Base interactions energy: -58.809 where: short stacking energy: -22.361 Base-Backbone interact. energy: -0.339 local terms energy: -65.853925 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: 3.656 Dist. restrs. and SS energy: 7.375 (S_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: 59 Temperature: 0.900000 Total energy: -276.606042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.606042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.260394 (E_RNA) where: Base-Base interactions energy: -194.980 where: short stacking energy: -81.146 Base-Backbone interact. energy: -0.543 local terms energy: -87.736788 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -229.015234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.015234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.738098 (E_RNA) where: Base-Base interactions energy: -138.892 where: short stacking energy: -83.117 Base-Backbone interact. energy: -0.187 local terms energy: -96.658358 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 6.723 (S_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: 59 Temperature: 1.000000 Total energy: -238.289840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.289840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.320688 (E_RNA) where: Base-Base interactions energy: -142.070 where: short stacking energy: -95.080 Base-Backbone interact. energy: -0.165 local terms energy: -99.085274 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -228.159086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.159086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.973668 (E_RNA) where: Base-Base interactions energy: -153.449 where: short stacking energy: -63.560 Base-Backbone interact. energy: 0.977 local terms energy: -83.501301 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 7.815 (S_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: 59 Temperature: 1.100000 Total energy: -201.195314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.195314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.356983 (E_RNA) where: Base-Base interactions energy: -125.414 where: short stacking energy: -78.337 Base-Backbone interact. energy: 0.520 local terms energy: -80.463109 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -184.930554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.930554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.475317 (E_RNA) where: Base-Base interactions energy: -111.784 where: short stacking energy: -60.408 Base-Backbone interact. energy: -0.309 local terms energy: -75.381697 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -11.931 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: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -221.376341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.376341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.943876 (E_RNA) where: Base-Base interactions energy: -157.431 where: short stacking energy: -60.663 Base-Backbone interact. energy: 0.089 local terms energy: -66.601963 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -130.805998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.805998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.244505 (E_RNA) where: Base-Base interactions energy: -68.420 where: short stacking energy: -49.254 Base-Backbone interact. energy: 1.887 local terms energy: -70.711942 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -148.446728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.446728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.476338 (E_RNA) where: Base-Base interactions energy: -89.424 where: short stacking energy: -37.784 Base-Backbone interact. energy: 0.995 local terms energy: -66.046944 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -6.026 Dist. restrs. and SS energy: 6.030 (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: 59 Temperature: 1.350000 Total energy: -108.649720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.649720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.963357 (E_RNA) where: Base-Base interactions energy: -53.613 where: short stacking energy: -30.034 Base-Backbone interact. energy: -0.284 local terms energy: -57.066194 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -3.082 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: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -272.981697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.981697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.796883 (E_RNA) where: Base-Base interactions energy: -198.261 where: short stacking energy: -87.969 Base-Backbone interact. energy: -1.672 local terms energy: -78.863365 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -223.509899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.509899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.722529 (E_RNA) where: Base-Base interactions energy: -140.867 where: short stacking energy: -74.056 Base-Backbone interact. energy: 0.496 local terms energy: -90.351736 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -237.423521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.423521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.275105 (E_RNA) where: Base-Base interactions energy: -151.856 where: short stacking energy: -69.158 Base-Backbone interact. energy: -0.897 local terms energy: -89.522977 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -251.123890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.123890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.483511 (E_RNA) where: Base-Base interactions energy: -172.021 where: short stacking energy: -70.118 Base-Backbone interact. energy: -0.178 local terms energy: -85.284551 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 6.360 (S_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: 60 Temperature: 1.100000 Total energy: -202.660162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.660162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.850704 (E_RNA) where: Base-Base interactions energy: -126.587 where: short stacking energy: -74.498 Base-Backbone interact. energy: -0.719 local terms energy: -79.544430 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -185.404663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.404663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.075039 (E_RNA) where: Base-Base interactions energy: -111.976 where: short stacking energy: -64.374 Base-Backbone interact. energy: -0.053 local terms energy: -78.045730 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 4.670 (S_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: 60 Temperature: 1.200000 Total energy: -206.168405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.168405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.923799 (E_RNA) where: Base-Base interactions energy: -136.789 where: short stacking energy: -62.596 Base-Backbone interact. energy: -0.562 local terms energy: -71.573485 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -122.642589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.642589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.421684 (E_RNA) where: Base-Base interactions energy: -56.814 where: short stacking energy: -46.493 Base-Backbone interact. energy: -0.130 local terms energy: -68.477908 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 2.779 (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: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -125.229995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.229995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.923308 (E_RNA) where: Base-Base interactions energy: -65.696 where: short stacking energy: -42.534 Base-Backbone interact. energy: -0.470 local terms energy: -61.757475 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -6.435 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: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -103.060018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.060018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.400561 (E_RNA) where: Base-Base interactions energy: -43.306 where: short stacking energy: -23.975 Base-Backbone interact. energy: -0.271 local terms energy: -61.823596 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -0.571 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: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -277.979736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.979736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.531592 (E_RNA) where: Base-Base interactions energy: -198.083 where: short stacking energy: -87.320 Base-Backbone interact. energy: -0.427 local terms energy: -85.021811 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: 5.552 (S_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: 61 Temperature: 0.950000 Total energy: -238.876165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.876165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.930618 (E_RNA) where: Base-Base interactions energy: -152.461 where: short stacking energy: -81.074 Base-Backbone interact. energy: -0.350 local terms energy: -90.119799 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 4.054 (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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -217.704160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.704160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.022103 (E_RNA) where: Base-Base interactions energy: -143.514 where: short stacking energy: -65.224 Base-Backbone interact. energy: -0.275 local terms energy: -77.232899 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -246.810075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.810075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.352591 (E_RNA) where: Base-Base interactions energy: -166.718 where: short stacking energy: -78.514 Base-Backbone interact. energy: -0.276 local terms energy: -86.359247 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 6.543 (S_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: 61 Temperature: 1.100000 Total energy: -220.515117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.515117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.920901 (E_RNA) where: Base-Base interactions energy: -142.751 where: short stacking energy: -78.147 Base-Backbone interact. energy: -0.581 local terms energy: -78.588541 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -17.393 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: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -186.938734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.938734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.339026 (E_RNA) where: Base-Base interactions energy: -119.065 where: short stacking energy: -65.417 Base-Backbone interact. energy: -0.240 local terms energy: -69.034189 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -191.559852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.559852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.438117 (E_RNA) where: Base-Base interactions energy: -126.763 where: short stacking energy: -59.668 Base-Backbone interact. energy: -0.322 local terms energy: -70.352480 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -115.055535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.055535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.711561 (E_RNA) where: Base-Base interactions energy: -50.391 where: short stacking energy: -32.243 Base-Backbone interact. energy: -0.537 local terms energy: -65.783317 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -119.947350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.947350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.226799 (E_RNA) where: Base-Base interactions energy: -55.830 where: short stacking energy: -33.390 Base-Backbone interact. energy: -0.301 local terms energy: -66.096395 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -2.019 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: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -111.351335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.351335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.434017 (E_RNA) where: Base-Base interactions energy: -57.053 where: short stacking energy: -49.496 Base-Backbone interact. energy: 1.718 local terms energy: -60.098890 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -8.943 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -3.743 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -257.006389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.006389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.155789 (E_RNA) where: Base-Base interactions energy: -174.433 where: short stacking energy: -93.138 Base-Backbone interact. energy: 0.366 local terms energy: -86.088805 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -272.930069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.930069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.407133 (E_RNA) where: Base-Base interactions energy: -198.522 where: short stacking energy: -87.953 Base-Backbone interact. energy: -0.700 local terms energy: -80.184604 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -10.287 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -257.421588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.421588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.427862 (E_RNA) where: Base-Base interactions energy: -181.937 where: short stacking energy: -78.405 Base-Backbone interact. energy: -0.396 local terms energy: -82.094610 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 7.006 (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: 62 Temperature: 1.050000 Total energy: -215.558321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.558321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.784804 (E_RNA) where: Base-Base interactions energy: -145.102 where: short stacking energy: -62.296 Base-Backbone interact. energy: -1.031 local terms energy: -73.652084 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 4.226 (S_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: 62 Temperature: 1.100000 Total energy: -215.612352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.612352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.754408 (E_RNA) where: Base-Base interactions energy: -140.652 where: short stacking energy: -68.441 Base-Backbone interact. energy: 0.172 local terms energy: -77.274175 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -175.491712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.491712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.162759 (E_RNA) where: Base-Base interactions energy: -101.847 where: short stacking energy: -58.587 Base-Backbone interact. energy: -0.030 local terms energy: -75.285746 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -203.251275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.251275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.327145 (E_RNA) where: Base-Base interactions energy: -121.641 where: short stacking energy: -63.840 Base-Backbone interact. energy: -0.155 local terms energy: -82.531608 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 1.076 (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: 62 Temperature: 1.250000 Total energy: -119.955847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.955847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.427578 (E_RNA) where: Base-Base interactions energy: -71.167 where: short stacking energy: -33.747 Base-Backbone interact. energy: -0.433 local terms energy: -50.827840 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: 2.821 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -129.184100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.184100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.909869 (E_RNA) where: Base-Base interactions energy: -65.800 where: short stacking energy: -40.427 Base-Backbone interact. energy: -0.503 local terms energy: -68.606246 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -98.801084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.801084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.351466 (E_RNA) where: Base-Base interactions energy: -44.198 where: short stacking energy: -36.802 Base-Backbone interact. energy: -0.349 local terms energy: -59.804737 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 5.550 (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: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -258.163214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.163214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.980607 (E_RNA) where: Base-Base interactions energy: -158.867 where: short stacking energy: -88.216 Base-Backbone interact. energy: -0.544 local terms energy: -102.569956 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -288.454805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.454805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.841272 (E_RNA) where: Base-Base interactions energy: -200.677 where: short stacking energy: -82.491 Base-Backbone interact. energy: -1.178 local terms energy: -92.986324 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -245.078928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.078928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.137013 (E_RNA) where: Base-Base interactions energy: -178.299 where: short stacking energy: -67.733 Base-Backbone interact. energy: -0.353 local terms energy: -74.485357 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -216.532113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.532113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.521520 (E_RNA) where: Base-Base interactions energy: -133.068 where: short stacking energy: -71.163 Base-Backbone interact. energy: -0.117 local terms energy: -85.336024 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -203.205051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.205051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.334085 (E_RNA) where: Base-Base interactions energy: -133.578 where: short stacking energy: -53.983 Base-Backbone interact. energy: -0.711 local terms energy: -72.045779 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 3.129 (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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -216.604530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.604530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.550001 (E_RNA) where: Base-Base interactions energy: -132.260 where: short stacking energy: -77.626 Base-Backbone interact. energy: -0.382 local terms energy: -88.908130 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 4.945 (S_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: 63 Temperature: 1.200000 Total energy: -139.626287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.626287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.295745 (E_RNA) where: Base-Base interactions energy: -68.672 where: short stacking energy: -48.394 Base-Backbone interact. energy: -0.359 local terms energy: -72.265447 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -146.087603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.087603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.737004 (E_RNA) where: Base-Base interactions energy: -77.280 where: short stacking energy: -50.374 Base-Backbone interact. energy: -0.048 local terms energy: -72.408564 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -12.861 Dist. restrs. and SS energy: 3.649 (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: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -107.079404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.079404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.263763 (E_RNA) where: Base-Base interactions energy: -53.319 where: short stacking energy: -44.896 Base-Backbone interact. energy: 0.917 local terms energy: -59.861507 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: 5.184 (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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -89.997400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.997400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.810068 (E_RNA) where: Base-Base interactions energy: -37.800 where: short stacking energy: -27.672 Base-Backbone interact. energy: -0.605 local terms energy: -57.405098 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: 1.556 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -289.465355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.465355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.327935 (E_RNA) where: Base-Base interactions energy: -202.856 where: short stacking energy: -90.450 Base-Backbone interact. energy: -0.651 local terms energy: -92.821391 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 6.863 (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: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -251.197792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.197792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.122315 (E_RNA) where: Base-Base interactions energy: -160.623 where: short stacking energy: -78.362 Base-Backbone interact. energy: -1.697 local terms energy: -90.802124 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -18.224 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: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -252.112479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.112479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.814634 (E_RNA) where: Base-Base interactions energy: -187.493 where: short stacking energy: -70.188 Base-Backbone interact. energy: -0.809 local terms energy: -72.512847 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -215.531567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.531567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.501541 (E_RNA) where: Base-Base interactions energy: -127.876 where: short stacking energy: -74.193 Base-Backbone interact. energy: -0.318 local terms energy: -93.307569 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -199.129288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.129288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.926950 (E_RNA) where: Base-Base interactions energy: -120.044 where: short stacking energy: -64.197 Base-Backbone interact. energy: -0.313 local terms energy: -81.569615 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -12.156 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -195.918409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.918409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.255874 (E_RNA) where: Base-Base interactions energy: -126.076 where: short stacking energy: -58.856 Base-Backbone interact. energy: -0.306 local terms energy: -74.873712 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -4.042 tors. eta vs tors. theta energy: -10.499 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -129.286991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.286991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.328964 (E_RNA) where: Base-Base interactions energy: -62.417 where: short stacking energy: -44.048 Base-Backbone interact. energy: 1.118 local terms energy: -72.030207 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -123.465266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.465266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.969047 (E_RNA) where: Base-Base interactions energy: -58.259 where: short stacking energy: -40.467 Base-Backbone interact. energy: -0.066 local terms energy: -67.644122 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -9.129 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -114.948716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.948716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.981558 (E_RNA) where: Base-Base interactions energy: -60.594 where: short stacking energy: -24.245 Base-Backbone interact. energy: -0.653 local terms energy: -58.734323 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -107.706810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.706810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.429174 (E_RNA) where: Base-Base interactions energy: -48.819 where: short stacking energy: -38.613 Base-Backbone interact. energy: -0.195 local terms energy: -61.415338 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -3.046 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: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -287.017469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.017469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.228992 (E_RNA) where: Base-Base interactions energy: -198.208 where: short stacking energy: -86.158 Base-Backbone interact. energy: -0.637 local terms energy: -94.384549 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 6.212 (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: 65 Temperature: 0.950000 Total energy: -258.388369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.388369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.746937 (E_RNA) where: Base-Base interactions energy: -183.611 where: short stacking energy: -67.605 Base-Backbone interact. energy: -1.872 local terms energy: -80.263884 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -230.108026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.108026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.453795 (E_RNA) where: Base-Base interactions energy: -148.345 where: short stacking energy: -77.751 Base-Backbone interact. energy: -0.237 local terms energy: -82.871233 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -206.062989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.062989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.995996 (E_RNA) where: Base-Base interactions energy: -143.191 where: short stacking energy: -67.783 Base-Backbone interact. energy: -0.358 local terms energy: -71.447026 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 8.933 (S_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: 65 Temperature: 1.100000 Total energy: -203.067457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.067457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.337363 (E_RNA) where: Base-Base interactions energy: -127.352 where: short stacking energy: -67.323 Base-Backbone interact. energy: 0.075 local terms energy: -79.060112 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -170.259205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.259205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.968908 (E_RNA) where: Base-Base interactions energy: -93.861 where: short stacking energy: -55.567 Base-Backbone interact. energy: 2.056 local terms energy: -83.163377 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 4.710 (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: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -129.651245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.651245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.033581 (E_RNA) where: Base-Base interactions energy: -61.238 where: short stacking energy: -44.283 Base-Backbone interact. energy: -0.084 local terms energy: -69.711894 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -9.730 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 1.382 (S_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: 65 Temperature: 1.250000 Total energy: -118.001239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.001239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.555216 (E_RNA) where: Base-Base interactions energy: -54.215 where: short stacking energy: -38.234 Base-Backbone interact. energy: 0.202 local terms energy: -65.542582 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -6.410 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -99.584935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.584935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.279576 (E_RNA) where: Base-Base interactions energy: -37.172 where: short stacking energy: -31.369 Base-Backbone interact. energy: 0.771 local terms energy: -64.878783 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -3.875 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: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -111.629387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.629387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.723710 (E_RNA) where: Base-Base interactions energy: -57.033 where: short stacking energy: -31.359 Base-Backbone interact. energy: -0.501 local terms energy: -56.189537 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -1.443 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: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -271.111055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.111055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.557619 (E_RNA) where: Base-Base interactions energy: -187.135 where: short stacking energy: -77.786 Base-Backbone interact. energy: -0.505 local terms energy: -90.918539 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 7.447 (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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -267.059926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.059926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.445033 (E_RNA) where: Base-Base interactions energy: -181.792 where: short stacking energy: -85.400 Base-Backbone interact. energy: -0.629 local terms energy: -90.024625 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -210.114692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.114692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.869181 (E_RNA) where: Base-Base interactions energy: -136.485 where: short stacking energy: -70.462 Base-Backbone interact. energy: -0.120 local terms energy: -79.264051 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -12.884 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -222.808472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.808472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.603989 (E_RNA) where: Base-Base interactions energy: -152.744 where: short stacking energy: -82.198 Base-Backbone interact. energy: -0.006 local terms energy: -72.854390 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -190.503195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.503195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.312534 (E_RNA) where: Base-Base interactions energy: -117.539 where: short stacking energy: -58.748 Base-Backbone interact. energy: -0.198 local terms energy: -74.575686 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -188.616055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.616055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.713821 (E_RNA) where: Base-Base interactions energy: -109.110 where: short stacking energy: -64.573 Base-Backbone interact. energy: 0.062 local terms energy: -85.665996 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 6.098 (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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -159.932323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.932323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.265985 (E_RNA) where: Base-Base interactions energy: -91.930 where: short stacking energy: -61.182 Base-Backbone interact. energy: -0.804 local terms energy: -70.531551 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -125.413933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.413933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.983080 (E_RNA) where: Base-Base interactions energy: -65.047 where: short stacking energy: -46.130 Base-Backbone interact. energy: -0.143 local terms energy: -63.793679 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -107.560272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.560272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.728665 (E_RNA) where: Base-Base interactions energy: -50.908 where: short stacking energy: -37.449 Base-Backbone interact. energy: 0.420 local terms energy: -62.240675 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -4.548 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -109.003686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.003686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.690564 (E_RNA) where: Base-Base interactions energy: -42.648 where: short stacking energy: -29.704 Base-Backbone interact. energy: -0.402 local terms energy: -67.640684 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -0.645 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -266.873851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.873851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.145919 (E_RNA) where: Base-Base interactions energy: -181.256 where: short stacking energy: -77.757 Base-Backbone interact. energy: -0.765 local terms energy: -92.124827 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -223.900161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.900161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.851211 (E_RNA) where: Base-Base interactions energy: -147.846 where: short stacking energy: -78.751 Base-Backbone interact. energy: 0.075 local terms energy: -83.080422 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -15.348 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -260.747198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.747198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.436374 (E_RNA) where: Base-Base interactions energy: -179.374 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.673 local terms energy: -85.389679 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -210.495625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.495625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.020742 (E_RNA) where: Base-Base interactions energy: -128.213 where: short stacking energy: -65.951 Base-Backbone interact. energy: -0.204 local terms energy: -85.604115 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -199.908969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.908969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.228700 (E_RNA) where: Base-Base interactions energy: -127.237 where: short stacking energy: -71.114 Base-Backbone interact. energy: -0.114 local terms energy: -73.878126 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -14.276 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: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -195.748835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.748835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.618396 (E_RNA) where: Base-Base interactions energy: -114.718 where: short stacking energy: -69.397 Base-Backbone interact. energy: -0.310 local terms energy: -84.589998 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -140.778183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.778183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.063729 (E_RNA) where: Base-Base interactions energy: -79.637 where: short stacking energy: -44.762 Base-Backbone interact. energy: 0.034 local terms energy: -64.460220 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -127.145383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.145383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.718423 (E_RNA) where: Base-Base interactions energy: -63.355 where: short stacking energy: -38.590 Base-Backbone interact. energy: -0.105 local terms energy: -65.259006 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -6.802 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -121.850491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.850491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.379481 (E_RNA) where: Base-Base interactions energy: -68.480 where: short stacking energy: -34.223 Base-Backbone interact. energy: -0.287 local terms energy: -57.613045 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 4.529 (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: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -122.351401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.351401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.411602 (E_RNA) where: Base-Base interactions energy: -70.231 where: short stacking energy: -51.282 Base-Backbone interact. energy: -0.247 local terms energy: -53.934272 where: bonds (distance) C4'-P energy: -10.226 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -270.904156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.904156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.581177 (E_RNA) where: Base-Base interactions energy: -193.381 where: short stacking energy: -82.413 Base-Backbone interact. energy: -0.639 local terms energy: -84.560863 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -220.768101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.768101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.168978 (E_RNA) where: Base-Base interactions energy: -143.151 where: short stacking energy: -79.059 Base-Backbone interact. energy: 0.559 local terms energy: -83.576857 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -251.111153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.111153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.884862 (E_RNA) where: Base-Base interactions energy: -169.214 where: short stacking energy: -84.451 Base-Backbone interact. energy: -0.415 local terms energy: -86.255803 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 4.774 (S_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: -212.686559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.686559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.016734 (E_RNA) where: Base-Base interactions energy: -137.783 where: short stacking energy: -61.634 Base-Backbone interact. energy: -0.682 local terms energy: -79.551745 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 5.330 (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: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -210.329497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.329497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.778108 (E_RNA) where: Base-Base interactions energy: -132.051 where: short stacking energy: -58.962 Base-Backbone interact. energy: -0.302 local terms energy: -79.425335 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 1.449 (S_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: -178.611599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.611599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.152104 (E_RNA) where: Base-Base interactions energy: -106.453 where: short stacking energy: -63.540 Base-Backbone interact. energy: 0.832 local terms energy: -75.530592 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -160.122279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.122279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.117214 (E_RNA) where: Base-Base interactions energy: -98.558 where: short stacking energy: -59.701 Base-Backbone interact. energy: -0.244 local terms energy: -64.314520 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -127.272095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.272095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.643210 (E_RNA) where: Base-Base interactions energy: -64.046 where: short stacking energy: -53.374 Base-Backbone interact. energy: -0.089 local terms energy: -66.508461 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -112.404632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.404632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.735501 (E_RNA) where: Base-Base interactions energy: -48.409 where: short stacking energy: -25.697 Base-Backbone interact. energy: -0.216 local terms energy: -67.111341 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 3.331 (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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -97.851671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.851671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.153348 (E_RNA) where: Base-Base interactions energy: -32.205 where: short stacking energy: -15.696 Base-Backbone interact. energy: -0.248 local terms energy: -66.700604 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: 0.626 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -286.903984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.903984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.620914 (E_RNA) where: Base-Base interactions energy: -200.856 where: short stacking energy: -89.572 Base-Backbone interact. energy: -0.088 local terms energy: -93.676549 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 7.717 (S_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: -256.074332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.074332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.526632 (E_RNA) where: Base-Base interactions energy: -172.672 where: short stacking energy: -76.109 Base-Backbone interact. energy: -1.629 local terms energy: -87.225373 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -16.928 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -203.313060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.313060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.304871 (E_RNA) where: Base-Base interactions energy: -133.133 where: short stacking energy: -67.038 Base-Backbone interact. energy: -0.478 local terms energy: -74.694374 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -212.897902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.897902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.403463 (E_RNA) where: Base-Base interactions energy: -136.261 where: short stacking energy: -67.094 Base-Backbone interact. energy: 3.867 local terms energy: -87.008947 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 6.506 (S_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: -216.669580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.669580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.531759 (E_RNA) where: Base-Base interactions energy: -140.287 where: short stacking energy: -68.521 Base-Backbone interact. energy: -0.274 local terms energy: -80.970801 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -187.583315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.583315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.847111 (E_RNA) where: Base-Base interactions energy: -109.107 where: short stacking energy: -55.214 Base-Backbone interact. energy: 0.122 local terms energy: -82.862269 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 4.264 (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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -171.435171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.435171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.091577 (E_RNA) where: Base-Base interactions energy: -119.241 where: short stacking energy: -48.573 Base-Backbone interact. energy: -0.229 local terms energy: -60.621367 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -165.529198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.529198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.399702 (E_RNA) where: Base-Base interactions energy: -98.835 where: short stacking energy: -59.923 Base-Backbone interact. energy: 1.483 local terms energy: -71.047650 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -150.710015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.710015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.898067 (E_RNA) where: Base-Base interactions energy: -94.474 where: short stacking energy: -38.729 Base-Backbone interact. energy: -0.300 local terms energy: -58.124121 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -3.680 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -112.277572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.277572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.316609 (E_RNA) where: Base-Base interactions energy: -50.050 where: short stacking energy: -43.664 Base-Backbone interact. energy: 1.490 local terms energy: -65.756597 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -271.649567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.649567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.439047 (E_RNA) where: Base-Base interactions energy: -200.326 where: short stacking energy: -77.950 Base-Backbone interact. energy: -0.663 local terms energy: -79.450290 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 8.789 (S_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: 70 Temperature: 0.950000 Total energy: -271.980141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.980141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.445505 (E_RNA) where: Base-Base interactions energy: -190.380 where: short stacking energy: -86.248 Base-Backbone interact. energy: -0.877 local terms energy: -86.188021 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -231.354130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.309286 (E_RNA) where: Base-Base interactions energy: -148.928 where: short stacking energy: -82.407 Base-Backbone interact. energy: -0.486 local terms energy: -87.895186 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -214.997711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.997711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.222580 (E_RNA) where: Base-Base interactions energy: -129.765 where: short stacking energy: -63.019 Base-Backbone interact. energy: -0.083 local terms energy: -86.374174 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -192.362453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.362453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.092403 (E_RNA) where: Base-Base interactions energy: -117.228 where: short stacking energy: -50.772 Base-Backbone interact. energy: -1.320 local terms energy: -77.543961 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 3.730 (S_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: 70 Temperature: 1.150000 Total energy: -180.615777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.615777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.768612 (E_RNA) where: Base-Base interactions energy: -105.232 where: short stacking energy: -59.120 Base-Backbone interact. energy: -0.309 local terms energy: -76.227378 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -11.769 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -178.158220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.158220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.058904 (E_RNA) where: Base-Base interactions energy: -102.954 where: short stacking energy: -58.695 Base-Backbone interact. energy: -0.274 local terms energy: -79.831483 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -13.358 Dist. restrs. and SS energy: 4.901 (S_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: 70 Temperature: 1.250000 Total energy: -150.736008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.736008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.660119 (E_RNA) where: Base-Base interactions energy: -92.522 where: short stacking energy: -59.362 Base-Backbone interact. energy: 0.266 local terms energy: -69.403616 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 10.924 (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: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -108.289082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.289082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.625052 (E_RNA) where: Base-Base interactions energy: -58.395 where: short stacking energy: -38.602 Base-Backbone interact. energy: -0.322 local terms energy: -53.907574 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -4.199 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -130.402990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.402990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.601273 (E_RNA) where: Base-Base interactions energy: -70.761 where: short stacking energy: -33.270 Base-Backbone interact. energy: 0.286 local terms energy: -63.126221 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 3.198 (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: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -269.781129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.781129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.390778 (E_RNA) where: Base-Base interactions energy: -182.442 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.496 local terms energy: -93.452463 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -275.139863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.139863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.938013 (E_RNA) where: Base-Base interactions energy: -194.294 where: short stacking energy: -84.689 Base-Backbone interact. energy: -0.552 local terms energy: -87.091341 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -235.678427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.678427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.133264 (E_RNA) where: Base-Base interactions energy: -165.940 where: short stacking energy: -71.126 Base-Backbone interact. energy: -0.738 local terms energy: -71.455263 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -232.011387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.011387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.583210 (E_RNA) where: Base-Base interactions energy: -143.910 where: short stacking energy: -87.175 Base-Backbone interact. energy: -0.006 local terms energy: -90.666608 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -213.834692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.834692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.672257 (E_RNA) where: Base-Base interactions energy: -133.531 where: short stacking energy: -63.692 Base-Backbone interact. energy: -0.350 local terms energy: -87.791281 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 7.838 (S_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: 71 Temperature: 1.150000 Total energy: -185.510500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.510500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.554207 (E_RNA) where: Base-Base interactions energy: -112.189 where: short stacking energy: -65.908 Base-Backbone interact. energy: 0.664 local terms energy: -76.029535 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -17.935 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: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -179.620003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.620003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.523427 (E_RNA) where: Base-Base interactions energy: -113.145 where: short stacking energy: -51.874 Base-Backbone interact. energy: -0.116 local terms energy: -70.262709 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 3.903 (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: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -149.215191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.215191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.319696 (E_RNA) where: Base-Base interactions energy: -90.966 where: short stacking energy: -51.145 Base-Backbone interact. energy: -0.218 local terms energy: -63.135887 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 5.105 (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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -107.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.440557 (E_RNA) where: Base-Base interactions energy: -49.372 where: short stacking energy: -41.490 Base-Backbone interact. energy: 0.438 local terms energy: -65.507374 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -125.743712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.743712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.629231 (E_RNA) where: Base-Base interactions energy: -63.874 where: short stacking energy: -34.418 Base-Backbone interact. energy: -0.923 local terms energy: -64.831953 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -1.841 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -276.685102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.685102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.454759 (E_RNA) where: Base-Base interactions energy: -186.680 where: short stacking energy: -85.586 Base-Backbone interact. energy: -0.421 local terms energy: -96.353119 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 6.770 (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: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -260.258023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.258023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.165105 (E_RNA) where: Base-Base interactions energy: -182.983 where: short stacking energy: -75.074 Base-Backbone interact. energy: -0.205 local terms energy: -81.977084 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -236.389752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.389752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.371952 (E_RNA) where: Base-Base interactions energy: -156.242 where: short stacking energy: -55.789 Base-Backbone interact. energy: -0.110 local terms energy: -82.020106 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -220.484271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.484271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.579502 (E_RNA) where: Base-Base interactions energy: -140.619 where: short stacking energy: -74.264 Base-Backbone interact. energy: 0.056 local terms energy: -81.016712 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -18.182 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: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -215.735059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.735059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.241279 (E_RNA) where: Base-Base interactions energy: -143.451 where: short stacking energy: -57.869 Base-Backbone interact. energy: -0.644 local terms energy: -74.146236 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -7.685 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -191.553746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.553746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.265411 (E_RNA) where: Base-Base interactions energy: -113.899 where: short stacking energy: -60.461 Base-Backbone interact. energy: 1.446 local terms energy: -82.812658 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -192.237743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.237743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.007133 (E_RNA) where: Base-Base interactions energy: -116.741 where: short stacking energy: -60.765 Base-Backbone interact. energy: -0.216 local terms energy: -79.049915 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -13.474 Dist. restrs. and SS energy: 3.769 (S_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: 72 Temperature: 1.250000 Total energy: -147.474505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.474505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.720101 (E_RNA) where: Base-Base interactions energy: -81.620 where: short stacking energy: -52.918 Base-Backbone interact. energy: 0.036 local terms energy: -67.135635 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -101.715021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.715021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.371145 (E_RNA) where: Base-Base interactions energy: -43.263 where: short stacking energy: -29.503 Base-Backbone interact. energy: 0.617 local terms energy: -67.724467 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -117.188823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.188823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.259631 (E_RNA) where: Base-Base interactions energy: -47.914 where: short stacking energy: -43.852 Base-Backbone interact. energy: -0.051 local terms energy: -75.294668 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 6.071 (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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -278.562577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.562577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.325162 (E_RNA) where: Base-Base interactions energy: -193.881 where: short stacking energy: -84.797 Base-Backbone interact. energy: -0.360 local terms energy: -89.083623 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -250.233276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.233276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.533103 (E_RNA) where: Base-Base interactions energy: -167.034 where: short stacking energy: -67.538 Base-Backbone interact. energy: -0.276 local terms energy: -85.223014 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -246.568207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.568207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.357693 (E_RNA) where: Base-Base interactions energy: -171.806 where: short stacking energy: -69.998 Base-Backbone interact. energy: -1.050 local terms energy: -79.501494 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -237.393052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.393052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.300551 (E_RNA) where: Base-Base interactions energy: -145.443 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.037 local terms energy: -93.820838 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -211.217798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.217798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.735886 (E_RNA) where: Base-Base interactions energy: -141.755 where: short stacking energy: -55.759 Base-Backbone interact. energy: -0.109 local terms energy: -73.872660 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 4.518 (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: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -185.998831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.998831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.743324 (E_RNA) where: Base-Base interactions energy: -112.617 where: short stacking energy: -66.062 Base-Backbone interact. energy: -0.102 local terms energy: -78.024886 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -192.733963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.733963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.780743 (E_RNA) where: Base-Base interactions energy: -117.158 where: short stacking energy: -68.274 Base-Backbone interact. energy: -0.183 local terms energy: -81.440060 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -146.655811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.655811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.166115 (E_RNA) where: Base-Base interactions energy: -85.961 where: short stacking energy: -42.862 Base-Backbone interact. energy: -0.367 local terms energy: -63.838407 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -2.422 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -113.341878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.341878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.997150 (E_RNA) where: Base-Base interactions energy: -53.129 where: short stacking energy: -50.626 Base-Backbone interact. energy: -0.007 local terms energy: -63.861440 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -112.356751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.356751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.976224 (E_RNA) where: Base-Base interactions energy: -48.119 where: short stacking energy: -33.589 Base-Backbone interact. energy: 0.987 local terms energy: -67.844747 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -3.172 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: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -273.445423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.445423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.146659 (E_RNA) where: Base-Base interactions energy: -188.165 where: short stacking energy: -84.918 Base-Backbone interact. energy: -0.694 local terms energy: -90.288106 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -248.278915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.278915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.888770 (E_RNA) where: Base-Base interactions energy: -173.644 where: short stacking energy: -76.262 Base-Backbone interact. energy: -1.224 local terms energy: -76.020622 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -217.994889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.994889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.212400 (E_RNA) where: Base-Base interactions energy: -124.399 where: short stacking energy: -73.480 Base-Backbone interact. energy: -0.078 local terms energy: -96.735083 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -244.857972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.857972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.021543 (E_RNA) where: Base-Base interactions energy: -171.415 where: short stacking energy: -71.018 Base-Backbone interact. energy: -1.159 local terms energy: -78.447785 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 6.164 (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: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -225.215353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.215353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.708090 (E_RNA) where: Base-Base interactions energy: -154.023 where: short stacking energy: -69.628 Base-Backbone interact. energy: -1.079 local terms energy: -74.605760 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 4.493 (S_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: 74 Temperature: 1.150000 Total energy: -172.856490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.856490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.451958 (E_RNA) where: Base-Base interactions energy: -106.255 where: short stacking energy: -50.760 Base-Backbone interact. energy: -0.338 local terms energy: -66.858877 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -161.086978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.086978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.942327 (E_RNA) where: Base-Base interactions energy: -92.509 where: short stacking energy: -48.410 Base-Backbone interact. energy: -0.172 local terms energy: -70.261414 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 1.855 (S_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: 74 Temperature: 1.250000 Total energy: -149.141543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.141543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.272191 (E_RNA) where: Base-Base interactions energy: -96.792 where: short stacking energy: -49.535 Base-Backbone interact. energy: -0.045 local terms energy: -54.435679 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -9.775 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -6.668 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: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -119.298385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.298385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.605671 (E_RNA) where: Base-Base interactions energy: -60.785 where: short stacking energy: -48.430 Base-Backbone interact. energy: -0.508 local terms energy: -66.311850 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -111.106430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.106430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.604998 (E_RNA) where: Base-Base interactions energy: -54.377 where: short stacking energy: -40.269 Base-Backbone interact. energy: -0.292 local terms energy: -61.936019 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 5.499 (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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -276.430902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.430902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526536 (E_RNA) where: Base-Base interactions energy: -188.477 where: short stacking energy: -85.547 Base-Backbone interact. energy: -0.152 local terms energy: -94.897854 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -257.837394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.837394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.963785 (E_RNA) where: Base-Base interactions energy: -168.130 where: short stacking energy: -88.578 Base-Backbone interact. energy: -0.329 local terms energy: -92.504593 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -228.174256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.174256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.403524 (E_RNA) where: Base-Base interactions energy: -134.566 where: short stacking energy: -85.566 Base-Backbone interact. energy: -0.036 local terms energy: -97.801746 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -20.080 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -257.145977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.145977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.974482 (E_RNA) where: Base-Base interactions energy: -183.324 where: short stacking energy: -77.245 Base-Backbone interact. energy: -0.129 local terms energy: -79.521741 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -221.120565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.120565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.347312 (E_RNA) where: Base-Base interactions energy: -148.608 where: short stacking energy: -63.393 Base-Backbone interact. energy: -0.293 local terms energy: -77.446373 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 5.227 (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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -165.702215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.702215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.685780 (E_RNA) where: Base-Base interactions energy: -102.106 where: short stacking energy: -56.903 Base-Backbone interact. energy: -0.240 local terms energy: -64.339864 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.984 (S_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: -163.050090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.050090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.275918 (E_RNA) where: Base-Base interactions energy: -96.480 where: short stacking energy: -51.436 Base-Backbone interact. energy: -0.328 local terms energy: -67.467333 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -4.505 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -112.371120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.371120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.140061 (E_RNA) where: Base-Base interactions energy: -49.292 where: short stacking energy: -35.025 Base-Backbone interact. energy: 0.598 local terms energy: -66.446024 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 2.769 (S_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: 75 Temperature: 1.300000 Total energy: -107.662907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.662907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.394739 (E_RNA) where: Base-Base interactions energy: -43.467 where: short stacking energy: -36.498 Base-Backbone interact. energy: -0.460 local terms energy: -65.467728 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -121.670267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.670267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.017430 (E_RNA) where: Base-Base interactions energy: -49.684 where: short stacking energy: -38.414 Base-Backbone interact. energy: -0.187 local terms energy: -75.146540 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 3.347 (S_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: 76 Temperature: 0.900000 Total energy: -271.872347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.872347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.161211 (E_RNA) where: Base-Base interactions energy: -191.808 where: short stacking energy: -79.777 Base-Backbone interact. energy: -0.642 local terms energy: -87.711304 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 8.289 (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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -248.929572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.929572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.253269 (E_RNA) where: Base-Base interactions energy: -155.769 where: short stacking energy: -69.556 Base-Backbone interact. energy: -1.383 local terms energy: -96.100909 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -251.890079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.890079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.784116 (E_RNA) where: Base-Base interactions energy: -176.814 where: short stacking energy: -70.893 Base-Backbone interact. energy: -0.553 local terms energy: -82.416418 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -217.028217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.028217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.787222 (E_RNA) where: Base-Base interactions energy: -132.891 where: short stacking energy: -68.872 Base-Backbone interact. energy: -0.105 local terms energy: -85.791458 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 1.759 (S_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: -214.481399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.481399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.042513 (E_RNA) where: Base-Base interactions energy: -141.707 where: short stacking energy: -59.242 Base-Backbone interact. energy: -0.325 local terms energy: -79.010850 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -176.583037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.583037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.153589 (E_RNA) where: Base-Base interactions energy: -107.200 where: short stacking energy: -45.705 Base-Backbone interact. energy: -0.324 local terms energy: -70.630146 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -10.532 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -187.604812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.604812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.236777 (E_RNA) where: Base-Base interactions energy: -123.695 where: short stacking energy: -42.411 Base-Backbone interact. energy: -0.946 local terms energy: -64.595763 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -1.971 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: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -126.843148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.843148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.070739 (E_RNA) where: Base-Base interactions energy: -63.666 where: short stacking energy: -42.021 Base-Backbone interact. energy: 0.380 local terms energy: -65.784872 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -8.960 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: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -131.858880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.858880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.425431 (E_RNA) where: Base-Base interactions energy: -62.600 where: short stacking energy: -49.167 Base-Backbone interact. energy: -0.724 local terms energy: -71.101920 where: bonds (distance) C4'-P energy: -10.005 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -111.051653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.051653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.557973 (E_RNA) where: Base-Base interactions energy: -45.447 where: short stacking energy: -33.309 Base-Backbone interact. energy: -0.258 local terms energy: -68.853031 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -284.294576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.294576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.259788 (E_RNA) where: Base-Base interactions energy: -192.167 where: short stacking energy: -81.807 Base-Backbone interact. energy: -1.414 local terms energy: -97.679049 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -259.106388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.106388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.885077 (E_RNA) where: Base-Base interactions energy: -180.910 where: short stacking energy: -81.750 Base-Backbone interact. energy: -0.599 local terms energy: -83.375439 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -235.221338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.221338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.461917 (E_RNA) where: Base-Base interactions energy: -149.398 where: short stacking energy: -79.094 Base-Backbone interact. energy: -0.592 local terms energy: -91.472593 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -226.867993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.867993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.547946 (E_RNA) where: Base-Base interactions energy: -154.633 where: short stacking energy: -88.054 Base-Backbone interact. energy: -0.339 local terms energy: -73.575545 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -215.717455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.717455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.000895 (E_RNA) where: Base-Base interactions energy: -139.224 where: short stacking energy: -60.913 Base-Backbone interact. energy: 0.038 local terms energy: -82.815171 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -211.016801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.016801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.556095 (E_RNA) where: Base-Base interactions energy: -138.304 where: short stacking energy: -62.057 Base-Backbone interact. energy: -0.311 local terms energy: -74.940541 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -6.812 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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -188.451202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.451202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.837722 (E_RNA) where: Base-Base interactions energy: -109.397 where: short stacking energy: -67.660 Base-Backbone interact. energy: -0.116 local terms energy: -79.324908 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -15.470 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: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -130.974915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.974915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.135903 (E_RNA) where: Base-Base interactions energy: -82.229 where: short stacking energy: -46.010 Base-Backbone interact. energy: -0.609 local terms energy: -52.297431 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -139.368941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.368941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.980511 (E_RNA) where: Base-Base interactions energy: -77.692 where: short stacking energy: -46.349 Base-Backbone interact. energy: -0.354 local terms energy: -66.934217 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -108.860838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.860838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.867875 (E_RNA) where: Base-Base interactions energy: -60.018 where: short stacking energy: -31.899 Base-Backbone interact. energy: -0.494 local terms energy: -50.355582 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -0.167 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 2.007 (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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -273.344766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.344766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.288121 (E_RNA) where: Base-Base interactions energy: -190.593 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.795 local terms energy: -88.899828 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -252.147953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.147953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.464646 (E_RNA) where: Base-Base interactions energy: -173.124 where: short stacking energy: -81.564 Base-Backbone interact. energy: 0.196 local terms energy: -84.536719 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -233.282104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.282104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.918875 (E_RNA) where: Base-Base interactions energy: -154.806 where: short stacking energy: -72.835 Base-Backbone interact. energy: -0.376 local terms energy: -79.736484 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -8.497 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -228.848052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.848052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.077021 (E_RNA) where: Base-Base interactions energy: -141.974 where: short stacking energy: -74.582 Base-Backbone interact. energy: -0.144 local terms energy: -88.959402 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -20.657 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: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -221.508052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.508052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.161900 (E_RNA) where: Base-Base interactions energy: -154.436 where: short stacking energy: -72.346 Base-Backbone interact. energy: 0.132 local terms energy: -70.857337 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -239.741542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.741542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.559157 (E_RNA) where: Base-Base interactions energy: -161.526 where: short stacking energy: -78.991 Base-Backbone interact. energy: -0.066 local terms energy: -83.966850 where: bonds (distance) C4'-P energy: -9.954 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -133.079910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.079910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.282690 (E_RNA) where: Base-Base interactions energy: -77.984 where: short stacking energy: -39.675 Base-Backbone interact. energy: -0.323 local terms energy: -57.975549 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 3.203 (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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -204.666717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.666717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.522089 (E_RNA) where: Base-Base interactions energy: -119.721 where: short stacking energy: -70.353 Base-Backbone interact. energy: -0.125 local terms energy: -88.676023 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -138.591885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.591885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.438486 (E_RNA) where: Base-Base interactions energy: -72.910 where: short stacking energy: -55.357 Base-Backbone interact. energy: 1.072 local terms energy: -68.600585 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -4.548 tors. eta vs tors. theta energy: -14.359 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: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -113.899545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.899545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.718099 (E_RNA) where: Base-Base interactions energy: -57.698 where: short stacking energy: -35.977 Base-Backbone interact. energy: -1.859 local terms energy: -61.161085 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -10.135 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 6.819 (S_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: 79 Temperature: 0.900000 Total energy: -276.401801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.401801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.081854 (E_RNA) where: Base-Base interactions energy: -187.909 where: short stacking energy: -80.377 Base-Backbone interact. energy: -1.263 local terms energy: -94.909144 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -252.992872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.992872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.414887 (E_RNA) where: Base-Base interactions energy: -171.069 where: short stacking energy: -70.369 Base-Backbone interact. energy: -0.677 local terms energy: -86.668853 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -232.242492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.242492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.896834 (E_RNA) where: Base-Base interactions energy: -153.702 where: short stacking energy: -64.508 Base-Backbone interact. energy: 0.000 local terms energy: -82.195507 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 3.654 (S_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: 79 Temperature: 1.050000 Total energy: -237.450505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.450505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.780738 (E_RNA) where: Base-Base interactions energy: -155.940 where: short stacking energy: -71.726 Base-Backbone interact. energy: 2.006 local terms energy: -86.847023 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 3.330 (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: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -213.182143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.182143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.502403 (E_RNA) where: Base-Base interactions energy: -138.090 where: short stacking energy: -86.475 Base-Backbone interact. energy: -0.306 local terms energy: -80.106657 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -214.061413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.061413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.507593 (E_RNA) where: Base-Base interactions energy: -131.372 where: short stacking energy: -61.821 Base-Backbone interact. energy: -0.165 local terms energy: -88.970493 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 6.446 (S_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: 79 Temperature: 1.200000 Total energy: -133.984047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.984047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.254689 (E_RNA) where: Base-Base interactions energy: -58.133 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.154 local terms energy: -76.968280 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -132.761675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.761675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.985197 (E_RNA) where: Base-Base interactions energy: -62.427 where: short stacking energy: -46.406 Base-Backbone interact. energy: -0.269 local terms energy: -72.289732 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -8.220 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: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -187.683146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.683146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.502775 (E_RNA) where: Base-Base interactions energy: -120.401 where: short stacking energy: -75.743 Base-Backbone interact. energy: -0.474 local terms energy: -67.627641 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -120.098044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.098044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.220931 (E_RNA) where: Base-Base interactions energy: -44.978 where: short stacking energy: -39.793 Base-Backbone interact. energy: 0.097 local terms energy: -78.339792 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 3.123 (S_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: 80 Temperature: 0.900000 Total energy: -285.923662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.923662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.869641 (E_RNA) where: Base-Base interactions energy: -204.195 where: short stacking energy: -79.348 Base-Backbone interact. energy: -0.350 local terms energy: -89.324365 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -13.996 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. 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: -269.250634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.250634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.964792 (E_RNA) where: Base-Base interactions energy: -192.069 where: short stacking energy: -82.109 Base-Backbone interact. energy: 0.017 local terms energy: -82.912962 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -235.327961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.327961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.539427 (E_RNA) where: Base-Base interactions energy: -153.183 where: short stacking energy: -72.429 Base-Backbone interact. energy: 0.493 local terms energy: -85.849932 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 3.211 (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: 80 Temperature: 1.050000 Total energy: -225.052077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.052077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.328739 (E_RNA) where: Base-Base interactions energy: -161.722 where: short stacking energy: -59.975 Base-Backbone interact. energy: -1.553 local terms energy: -64.053396 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -238.850682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.850682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.256855 (E_RNA) where: Base-Base interactions energy: -158.384 where: short stacking energy: -74.154 Base-Backbone interact. energy: -0.325 local terms energy: -83.547060 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 3.406 (S_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: 80 Temperature: 1.150000 Total energy: -202.606088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.606088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.848045 (E_RNA) where: Base-Base interactions energy: -117.134 where: short stacking energy: -68.955 Base-Backbone interact. energy: -0.072 local terms energy: -87.642292 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -18.343 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: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -156.208833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.208833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.737399 (E_RNA) where: Base-Base interactions energy: -83.818 where: short stacking energy: -42.911 Base-Backbone interact. energy: -0.062 local terms energy: -73.857726 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -6.100 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: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -122.149401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.149401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.268254 (E_RNA) where: Base-Base interactions energy: -58.822 where: short stacking energy: -34.785 Base-Backbone interact. energy: -0.243 local terms energy: -65.203356 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -3.373 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -160.056264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.056264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.776237 (E_RNA) where: Base-Base interactions energy: -93.308 where: short stacking energy: -49.956 Base-Backbone interact. energy: 0.426 local terms energy: -67.894457 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -116.777024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.777024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.413924 (E_RNA) where: Base-Base interactions energy: -60.722 where: short stacking energy: -36.609 Base-Backbone interact. energy: -0.973 local terms energy: -59.719013 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 4.637 (S_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: 81 Temperature: 0.900000 Total energy: -285.860403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.860403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.001682 (E_RNA) where: Base-Base interactions energy: -202.522 where: short stacking energy: -84.773 Base-Backbone interact. energy: 0.042 local terms energy: -91.522084 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -264.723713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.723713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.391811 (E_RNA) where: Base-Base interactions energy: -184.059 where: short stacking energy: -78.921 Base-Backbone interact. energy: -0.713 local terms energy: -85.620514 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -17.365 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -246.857425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.857425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.347238 (E_RNA) where: Base-Base interactions energy: -166.318 where: short stacking energy: -80.999 Base-Backbone interact. energy: -0.574 local terms energy: -92.455912 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 12.490 (S_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: 81 Temperature: 1.050000 Total energy: -243.363595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.363595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.573466 (E_RNA) where: Base-Base interactions energy: -167.456 where: short stacking energy: -75.299 Base-Backbone interact. energy: 0.707 local terms energy: -80.824660 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -224.138511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.138511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.666666 (E_RNA) where: Base-Base interactions energy: -149.809 where: short stacking energy: -76.277 Base-Backbone interact. energy: -0.454 local terms energy: -79.404381 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 5.528 (S_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: 81 Temperature: 1.150000 Total energy: -210.457878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.053143 (E_RNA) where: Base-Base interactions energy: -120.568 where: short stacking energy: -69.851 Base-Backbone interact. energy: -0.160 local terms energy: -92.324893 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -148.641478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.641478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.615351 (E_RNA) where: Base-Base interactions energy: -75.242 where: short stacking energy: -51.099 Base-Backbone interact. energy: -0.234 local terms energy: -75.139642 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -208.026265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.026265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.313706 (E_RNA) where: Base-Base interactions energy: -138.485 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.117 local terms energy: -72.711320 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 3.287 (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: 81 Temperature: 1.300000 Total energy: -116.081450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.081450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.712811 (E_RNA) where: Base-Base interactions energy: -54.378 where: short stacking energy: -41.313 Base-Backbone interact. energy: -0.334 local terms energy: -65.001283 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -130.947580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.947580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.308811 (E_RNA) where: Base-Base interactions energy: -61.888 where: short stacking energy: -52.615 Base-Backbone interact. energy: -0.841 local terms energy: -72.579706 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: 4.361 (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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -284.907664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.907664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.655258 (E_RNA) where: Base-Base interactions energy: -201.240 where: short stacking energy: -88.975 Base-Backbone interact. energy: -1.555 local terms energy: -89.859743 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 7.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -277.512859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.512859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.351218 (E_RNA) where: Base-Base interactions energy: -184.789 where: short stacking energy: -85.200 Base-Backbone interact. energy: -0.552 local terms energy: -98.009465 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -238.766341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.766341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.896820 (E_RNA) where: Base-Base interactions energy: -162.213 where: short stacking energy: -83.469 Base-Backbone interact. energy: -0.159 local terms energy: -81.524753 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -15.977 Dist. restrs. and SS energy: 5.130 (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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -249.215919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.215919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.707391 (E_RNA) where: Base-Base interactions energy: -176.445 where: short stacking energy: -72.391 Base-Backbone interact. energy: -0.833 local terms energy: -80.428678 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 8.491 (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: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -211.223246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.223246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.415120 (E_RNA) where: Base-Base interactions energy: -139.848 where: short stacking energy: -74.731 Base-Backbone interact. energy: 0.082 local terms energy: -73.649136 where: bonds (distance) C4'-P energy: -9.324 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -13.913 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: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -220.716704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.716704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.779431 (E_RNA) where: Base-Base interactions energy: -151.508 where: short stacking energy: -56.728 Base-Backbone interact. energy: -0.460 local terms energy: -71.811487 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -207.106790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.106790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.841547 (E_RNA) where: Base-Base interactions energy: -134.704 where: short stacking energy: -65.860 Base-Backbone interact. energy: -0.054 local terms energy: -76.082627 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -155.819141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.819141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.292471 (E_RNA) where: Base-Base interactions energy: -87.554 where: short stacking energy: -57.589 Base-Backbone interact. energy: 1.791 local terms energy: -71.529394 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -8.460 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: 82 Temperature: 1.300000 Total energy: -113.147012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.147012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.028166 (E_RNA) where: Base-Base interactions energy: -59.919 where: short stacking energy: -34.057 Base-Backbone interact. energy: 1.105 local terms energy: -56.213958 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 1.881 (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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -115.537672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.537672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.111646 (E_RNA) where: Base-Base interactions energy: -53.671 where: short stacking energy: -41.498 Base-Backbone interact. energy: -0.319 local terms energy: -63.122250 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -10.471 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -280.799060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.799060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.651304 (E_RNA) where: Base-Base interactions energy: -189.487 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.330 local terms energy: -97.834339 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -240.179537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.179537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.551907 (E_RNA) where: Base-Base interactions energy: -150.777 where: short stacking energy: -66.597 Base-Backbone interact. energy: -1.333 local terms energy: -93.442597 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. 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: -270.792946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.792946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.337393 (E_RNA) where: Base-Base interactions energy: -189.217 where: short stacking energy: -85.891 Base-Backbone interact. energy: -0.208 local terms energy: -87.912675 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -230.267174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.267174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.619267 (E_RNA) where: Base-Base interactions energy: -143.603 where: short stacking energy: -81.959 Base-Backbone interact. energy: -0.005 local terms energy: -88.011548 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -26.119 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: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -247.019486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.019486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.456189 (E_RNA) where: Base-Base interactions energy: -179.863 where: short stacking energy: -83.521 Base-Backbone interact. energy: 0.571 local terms energy: -77.165146 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 9.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -229.719495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.719495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.781309 (E_RNA) where: Base-Base interactions energy: -149.246 where: short stacking energy: -72.921 Base-Backbone interact. energy: -0.037 local terms energy: -88.498104 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 8.062 (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: 83 Temperature: 1.200000 Total energy: -205.219795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.219795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.884538 (E_RNA) where: Base-Base interactions energy: -127.004 where: short stacking energy: -70.564 Base-Backbone interact. energy: -0.238 local terms energy: -81.642494 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. 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: -161.204999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.204999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.153844 (E_RNA) where: Base-Base interactions energy: -94.538 where: short stacking energy: -51.853 Base-Backbone interact. energy: -0.048 local terms energy: -70.568637 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 3.949 (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: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -140.843130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.843130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.443711 (E_RNA) where: Base-Base interactions energy: -66.483 where: short stacking energy: -42.110 Base-Backbone interact. energy: -0.334 local terms energy: -76.627490 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 2.601 (S_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: 83 Temperature: 1.350000 Total energy: -138.732569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.732569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.929081 (E_RNA) where: Base-Base interactions energy: -80.787 where: short stacking energy: -55.209 Base-Backbone interact. energy: -0.224 local terms energy: -60.918425 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 3.197 (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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -276.471832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.471832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.897608 (E_RNA) where: Base-Base interactions energy: -191.659 where: short stacking energy: -88.228 Base-Backbone interact. energy: -0.469 local terms energy: -89.770223 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -267.419918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.419918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.260968 (E_RNA) where: Base-Base interactions energy: -178.671 where: short stacking energy: -92.401 Base-Backbone interact. energy: -0.301 local terms energy: -93.288269 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -246.859042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.859042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.498044 (E_RNA) where: Base-Base interactions energy: -161.764 where: short stacking energy: -88.986 Base-Backbone interact. energy: -0.008 local terms energy: -89.726205 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. 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: -258.784788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.784788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.680432 (E_RNA) where: Base-Base interactions energy: -171.855 where: short stacking energy: -73.079 Base-Backbone interact. energy: -0.334 local terms energy: -94.491738 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -239.487358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.487358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.400165 (E_RNA) where: Base-Base interactions energy: -166.804 where: short stacking energy: -76.635 Base-Backbone interact. energy: 1.071 local terms energy: -81.667268 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -13.853 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -243.448934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.448934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.031360 (E_RNA) where: Base-Base interactions energy: -162.453 where: short stacking energy: -69.011 Base-Backbone interact. energy: -0.650 local terms energy: -87.928792 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -189.703442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.703442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.653369 (E_RNA) where: Base-Base interactions energy: -115.131 where: short stacking energy: -59.531 Base-Backbone interact. energy: -0.897 local terms energy: -77.625786 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -193.073201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.073201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.256596 (E_RNA) where: Base-Base interactions energy: -118.873 where: short stacking energy: -75.133 Base-Backbone interact. energy: -0.091 local terms energy: -77.292707 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -10.409 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 3.183 (S_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: 84 Temperature: 1.300000 Total energy: -121.002271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.002271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.535806 (E_RNA) where: Base-Base interactions energy: -57.490 where: short stacking energy: -36.375 Base-Backbone interact. energy: -0.504 local terms energy: -66.542316 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -136.209561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.209561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.269815 (E_RNA) where: Base-Base interactions energy: -67.666 where: short stacking energy: -49.953 Base-Backbone interact. energy: 1.105 local terms energy: -71.708363 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 2.060 (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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -271.814825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.814825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.723322 (E_RNA) where: Base-Base interactions energy: -191.980 where: short stacking energy: -79.444 Base-Backbone interact. energy: -1.163 local terms energy: -84.579933 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -258.898169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.898169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.356846 (E_RNA) where: Base-Base interactions energy: -170.169 where: short stacking energy: -81.709 Base-Backbone interact. energy: -0.150 local terms energy: -92.037536 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -229.113047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.113047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.123636 (E_RNA) where: Base-Base interactions energy: -141.501 where: short stacking energy: -84.827 Base-Backbone interact. energy: -0.055 local terms energy: -91.566973 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 4.011 (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: 85 Temperature: 1.050000 Total energy: -251.874794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.874794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.010042 (E_RNA) where: Base-Base interactions energy: -174.696 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.124 local terms energy: -81.189573 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 4.135 (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: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -253.533864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.533864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.182994 (E_RNA) where: Base-Base interactions energy: -183.719 where: short stacking energy: -81.875 Base-Backbone interact. energy: 1.122 local terms energy: -76.585922 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -229.288320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.288320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.615236 (E_RNA) where: Base-Base interactions energy: -159.644 where: short stacking energy: -68.461 Base-Backbone interact. energy: -0.245 local terms energy: -78.726782 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -199.542180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.542180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.355651 (E_RNA) where: Base-Base interactions energy: -123.415 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.195 local terms energy: -79.745673 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 3.813 (S_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: 85 Temperature: 1.250000 Total energy: -126.410332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.410332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.791594 (E_RNA) where: Base-Base interactions energy: -62.786 where: short stacking energy: -46.857 Base-Backbone interact. energy: -0.188 local terms energy: -64.817163 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -149.329319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.329319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.717909 (E_RNA) where: Base-Base interactions energy: -92.917 where: short stacking energy: -52.264 Base-Backbone interact. energy: 0.682 local terms energy: -61.483356 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -110.408835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.408835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.128826 (E_RNA) where: Base-Base interactions energy: -46.664 where: short stacking energy: -28.379 Base-Backbone interact. energy: -0.438 local terms energy: -66.026844 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -5.990 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: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -271.636907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.636907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.983446 (E_RNA) where: Base-Base interactions energy: -181.504 where: short stacking energy: -91.663 Base-Backbone interact. energy: 1.001 local terms energy: -96.480235 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 5.347 (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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -265.522084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.522084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.751565 (E_RNA) where: Base-Base interactions energy: -185.842 where: short stacking energy: -81.830 Base-Backbone interact. energy: -0.282 local terms energy: -87.627334 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -257.805483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.805483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.883180 (E_RNA) where: Base-Base interactions energy: -169.434 where: short stacking energy: -78.273 Base-Backbone interact. energy: -0.281 local terms energy: -96.168052 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -223.551886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.551886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.643392 (E_RNA) where: Base-Base interactions energy: -142.481 where: short stacking energy: -79.182 Base-Backbone interact. energy: -0.070 local terms energy: -83.092298 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 2.092 (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: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -236.319288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.319288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.865543 (E_RNA) where: Base-Base interactions energy: -157.812 where: short stacking energy: -75.384 Base-Backbone interact. energy: -0.392 local terms energy: -83.660968 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 5.546 (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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -239.338412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.338412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.195091 (E_RNA) where: Base-Base interactions energy: -162.264 where: short stacking energy: -69.833 Base-Backbone interact. energy: 0.312 local terms energy: -82.243576 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -170.986017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.986017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.960120 (E_RNA) where: Base-Base interactions energy: -106.973 where: short stacking energy: -55.496 Base-Backbone interact. energy: -0.426 local terms energy: -67.561022 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 3.974 (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: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -117.851850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.851850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.716682 (E_RNA) where: Base-Base interactions energy: -65.672 where: short stacking energy: -31.492 Base-Backbone interact. energy: -1.116 local terms energy: -54.928436 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -7.607 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -132.344328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.344328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.711189 (E_RNA) where: Base-Base interactions energy: -71.178 where: short stacking energy: -38.621 Base-Backbone interact. energy: -0.901 local terms energy: -66.632739 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -121.870247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.870247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.023131 (E_RNA) where: Base-Base interactions energy: -69.603 where: short stacking energy: -27.013 Base-Backbone interact. energy: -1.020 local terms energy: -52.399704 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -11.011 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: 2.436 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: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -275.434124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.434124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.712936 (E_RNA) where: Base-Base interactions energy: -184.175 where: short stacking energy: -89.451 Base-Backbone interact. energy: 0.362 local terms energy: -95.900213 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -258.232792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.232792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.850885 (E_RNA) where: Base-Base interactions energy: -175.448 where: short stacking energy: -82.223 Base-Backbone interact. energy: 4.723 local terms energy: -93.125893 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -265.821602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.821602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.041179 (E_RNA) where: Base-Base interactions energy: -181.267 where: short stacking energy: -80.716 Base-Backbone interact. energy: -0.144 local terms energy: -91.630689 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -242.840849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.840849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.868851 (E_RNA) where: Base-Base interactions energy: -158.535 where: short stacking energy: -70.682 Base-Backbone interact. energy: -0.131 local terms energy: -89.203533 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 5.028 (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: 87 Temperature: 1.100000 Total energy: -215.044012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.044012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.074120 (E_RNA) where: Base-Base interactions energy: -129.888 where: short stacking energy: -75.377 Base-Backbone interact. energy: -0.002 local terms energy: -88.184150 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -21.824 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -227.581391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.581391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.348638 (E_RNA) where: Base-Base interactions energy: -149.633 where: short stacking energy: -61.369 Base-Backbone interact. energy: -0.052 local terms energy: -81.663824 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. 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: -182.177584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.177584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.124275 (E_RNA) where: Base-Base interactions energy: -118.059 where: short stacking energy: -62.408 Base-Backbone interact. energy: 3.603 local terms energy: -72.668135 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -129.108723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.108723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.356697 (E_RNA) where: Base-Base interactions energy: -75.866 where: short stacking energy: -30.743 Base-Backbone interact. energy: -0.557 local terms energy: -57.933698 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -122.653831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.653831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.960649 (E_RNA) where: Base-Base interactions energy: -63.939 where: short stacking energy: -34.340 Base-Backbone interact. energy: -0.101 local terms energy: -64.920624 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -118.938955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.938955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.571492 (E_RNA) where: Base-Base interactions energy: -56.337 where: short stacking energy: -41.673 Base-Backbone interact. energy: -0.165 local terms energy: -65.069811 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -1.981 tors. eta vs tors. theta energy: -11.441 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: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -270.962818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.962818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.303591 (E_RNA) where: Base-Base interactions energy: -192.165 where: short stacking energy: -81.644 Base-Backbone interact. energy: 0.121 local terms energy: -85.259473 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -261.046176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.046176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.349602 (E_RNA) where: Base-Base interactions energy: -175.775 where: short stacking energy: -78.235 Base-Backbone interact. energy: -0.138 local terms energy: -90.436306 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -257.357738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.357738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.776998 (E_RNA) where: Base-Base interactions energy: -178.468 where: short stacking energy: -70.369 Base-Backbone interact. energy: -0.552 local terms energy: -83.757266 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -241.783738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.783738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.354418 (E_RNA) where: Base-Base interactions energy: -157.569 where: short stacking energy: -71.813 Base-Backbone interact. energy: 2.702 local terms energy: -91.487835 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -247.182483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.182483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.173209 (E_RNA) where: Base-Base interactions energy: -172.586 where: short stacking energy: -67.893 Base-Backbone interact. energy: -0.813 local terms energy: -79.774014 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -14.434 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -210.827760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.827760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.649184 (E_RNA) where: Base-Base interactions energy: -124.312 where: short stacking energy: -60.220 Base-Backbone interact. energy: -0.405 local terms energy: -87.931603 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -161.948972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.948972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.613884 (E_RNA) where: Base-Base interactions energy: -89.914 where: short stacking energy: -51.780 Base-Backbone interact. energy: -1.457 local terms energy: -75.242944 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. 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: -182.729190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.729190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.955237 (E_RNA) where: Base-Base interactions energy: -117.730 where: short stacking energy: -60.039 Base-Backbone interact. energy: -0.175 local terms energy: -67.049587 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -14.054 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: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -125.312652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.312652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.840415 (E_RNA) where: Base-Base interactions energy: -57.675 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.046 local terms energy: -72.119378 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 4.528 (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: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -112.524009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.524009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.059267 (E_RNA) where: Base-Base interactions energy: -45.029 where: short stacking energy: -34.185 Base-Backbone interact. energy: -0.193 local terms energy: -70.838107 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 3.535 (S_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: -276.179999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.179999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.717143 (E_RNA) where: Base-Base interactions energy: -188.260 where: short stacking energy: -86.757 Base-Backbone interact. energy: -0.712 local terms energy: -94.744197 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -258.032259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.032259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.877454 (E_RNA) where: Base-Base interactions energy: -175.168 where: short stacking energy: -64.208 Base-Backbone interact. energy: -0.409 local terms energy: -87.300457 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -262.748850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.748850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.112041 (E_RNA) where: Base-Base interactions energy: -179.146 where: short stacking energy: -81.161 Base-Backbone interact. energy: -0.424 local terms energy: -88.541519 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -238.966848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.966848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.320468 (E_RNA) where: Base-Base interactions energy: -165.853 where: short stacking energy: -65.914 Base-Backbone interact. energy: -0.728 local terms energy: -77.739327 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 5.354 (S_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: -199.826387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.826387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.135496 (E_RNA) where: Base-Base interactions energy: -126.954 where: short stacking energy: -70.202 Base-Backbone interact. energy: -0.943 local terms energy: -80.239133 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 8.309 (S_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: 89 Temperature: 1.150000 Total energy: -201.754295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.754295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.306706 (E_RNA) where: Base-Base interactions energy: -134.363 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.041 local terms energy: -73.902877 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -139.397605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.397605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.830989 (E_RNA) where: Base-Base interactions energy: -69.456 where: short stacking energy: -44.349 Base-Backbone interact. energy: -0.038 local terms energy: -74.337681 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. 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: -174.339278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.339278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.752344 (E_RNA) where: Base-Base interactions energy: -109.545 where: short stacking energy: -56.959 Base-Backbone interact. energy: -1.195 local terms energy: -67.012664 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -114.299672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.299672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.078689 (E_RNA) where: Base-Base interactions energy: -60.604 where: short stacking energy: -33.675 Base-Backbone interact. energy: 0.549 local terms energy: -58.023792 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: 2.224 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -126.088699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.088699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.140657 (E_RNA) where: Base-Base interactions energy: -72.789 where: short stacking energy: -37.830 Base-Backbone interact. energy: -0.202 local terms energy: -55.149897 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -2.904 tors. eta vs tors. theta energy: -8.184 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: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -269.662139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.662139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.299851 (E_RNA) where: Base-Base interactions energy: -181.080 where: short stacking energy: -89.441 Base-Backbone interact. energy: 0.063 local terms energy: -96.282806 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -269.308733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.308733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.168669 (E_RNA) where: Base-Base interactions energy: -197.584 where: short stacking energy: -77.876 Base-Backbone interact. energy: 1.779 local terms energy: -80.362998 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 6.860 (S_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: 90 Temperature: 1.000000 Total energy: -247.503175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.503175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.137329 (E_RNA) where: Base-Base interactions energy: -172.154 where: short stacking energy: -76.815 Base-Backbone interact. energy: -1.413 local terms energy: -79.570219 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 5.634 (S_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: 90 Temperature: 1.050000 Total energy: -249.943734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.943734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.377583 (E_RNA) where: Base-Base interactions energy: -168.869 where: short stacking energy: -71.873 Base-Backbone interact. energy: -1.075 local terms energy: -85.434218 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -16.767 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -203.805164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.805164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.452919 (E_RNA) where: Base-Base interactions energy: -136.655 where: short stacking energy: -66.202 Base-Backbone interact. energy: -0.129 local terms energy: -72.668604 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. 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: -196.049315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.049315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.346630 (E_RNA) where: Base-Base interactions energy: -127.573 where: short stacking energy: -58.091 Base-Backbone interact. energy: -0.742 local terms energy: -73.031907 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -8.942 Dist. restrs. and SS energy: 5.297 (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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -171.167612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.167612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.811333 (E_RNA) where: Base-Base interactions energy: -109.582 where: short stacking energy: -49.450 Base-Backbone interact. energy: -0.651 local terms energy: -62.578262 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -8.481 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: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -131.943383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.943383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.190304 (E_RNA) where: Base-Base interactions energy: -71.164 where: short stacking energy: -39.511 Base-Backbone interact. energy: -0.194 local terms energy: -62.832709 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -2.187 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: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -111.391529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.391529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.660179 (E_RNA) where: Base-Base interactions energy: -55.101 where: short stacking energy: -33.555 Base-Backbone interact. energy: 1.064 local terms energy: -60.623102 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 3.269 (S_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: 90 Temperature: 1.350000 Total energy: -93.310180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.310180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115269 (E_RNA) where: Base-Base interactions energy: -42.206 where: short stacking energy: -34.836 Base-Backbone interact. energy: 5.013 local terms energy: -65.922137 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 9.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -269.128560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.128560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.118479 (E_RNA) where: Base-Base interactions energy: -198.514 where: short stacking energy: -82.421 Base-Backbone interact. energy: 2.784 local terms energy: -84.388395 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 10.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -260.372793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.372793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.710678 (E_RNA) where: Base-Base interactions energy: -194.620 where: short stacking energy: -72.463 Base-Backbone interact. energy: -0.388 local terms energy: -71.702647 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -10.852 Dist. restrs. and SS energy: 6.338 (S_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: 91 Temperature: 1.000000 Total energy: -252.765315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.765315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.441540 (E_RNA) where: Base-Base interactions energy: -181.286 where: short stacking energy: -80.188 Base-Backbone interact. energy: -0.453 local terms energy: -77.702700 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -217.062361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.062361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.616069 (E_RNA) where: Base-Base interactions energy: -142.677 where: short stacking energy: -64.589 Base-Backbone interact. energy: 0.155 local terms energy: -87.094064 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 12.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -202.002660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.002660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.886476 (E_RNA) where: Base-Base interactions energy: -124.646 where: short stacking energy: -67.230 Base-Backbone interact. energy: -1.240 local terms energy: -78.000593 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -201.971026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.971026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.365329 (E_RNA) where: Base-Base interactions energy: -129.037 where: short stacking energy: -61.205 Base-Backbone interact. energy: -0.713 local terms energy: -76.614602 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -176.796693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.796693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.330136 (E_RNA) where: Base-Base interactions energy: -103.598 where: short stacking energy: -54.752 Base-Backbone interact. energy: -0.336 local terms energy: -78.395740 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -138.202179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.202179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.350670 (E_RNA) where: Base-Base interactions energy: -60.727 where: short stacking energy: -45.094 Base-Backbone interact. energy: -0.127 local terms energy: -80.496234 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -102.726600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.726600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.083488 (E_RNA) where: Base-Base interactions energy: -44.558 where: short stacking energy: -38.605 Base-Backbone interact. energy: -0.152 local terms energy: -62.373578 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -2.317 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 4.357 (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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -122.171393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.171393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.372197 (E_RNA) where: Base-Base interactions energy: -60.201 where: short stacking energy: -38.056 Base-Backbone interact. energy: -0.022 local terms energy: -70.149402 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 8.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -275.094343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.094343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.160745 (E_RNA) where: Base-Base interactions energy: -196.530 where: short stacking energy: -76.597 Base-Backbone interact. energy: 2.668 local terms energy: -93.298024 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 12.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -258.863560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.863560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.813084 (E_RNA) where: Base-Base interactions energy: -179.688 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.204 local terms energy: -82.920585 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -224.863503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.863503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.121880 (E_RNA) where: Base-Base interactions energy: -157.548 where: short stacking energy: -73.355 Base-Backbone interact. energy: -1.181 local terms energy: -75.393293 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 9.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -261.998018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.998018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.510448 (E_RNA) where: Base-Base interactions energy: -182.960 where: short stacking energy: -86.436 Base-Backbone interact. energy: -0.896 local terms energy: -86.654549 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 8.512 (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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -205.514576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.514576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.718946 (E_RNA) where: Base-Base interactions energy: -135.221 where: short stacking energy: -82.741 Base-Backbone interact. energy: -0.172 local terms energy: -73.326279 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -15.685 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: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -192.901093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.901093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.022495 (E_RNA) where: Base-Base interactions energy: -116.448 where: short stacking energy: -60.300 Base-Backbone interact. energy: 0.071 local terms energy: -78.645360 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -161.396345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.396345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.239034 (E_RNA) where: Base-Base interactions energy: -81.738 where: short stacking energy: -47.608 Base-Backbone interact. energy: 0.293 local terms energy: -81.794273 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -11.237 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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -126.404833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.404833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.829715 (E_RNA) where: Base-Base interactions energy: -62.180 where: short stacking energy: -48.747 Base-Backbone interact. energy: -0.330 local terms energy: -69.319220 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -10.363 Dist. restrs. and SS energy: 5.425 (S_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: 92 Temperature: 1.300000 Total energy: -115.298098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.298098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.569008 (E_RNA) where: Base-Base interactions energy: -65.608 where: short stacking energy: -38.264 Base-Backbone interact. energy: -0.139 local terms energy: -54.821822 where: bonds (distance) C4'-P energy: -5.645 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -102.487988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.487988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.289251 (E_RNA) where: Base-Base interactions energy: -44.445 where: short stacking energy: -33.543 Base-Backbone interact. energy: -0.264 local terms energy: -61.580159 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -2.299 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -278.956455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.956455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.750015 (E_RNA) where: Base-Base interactions energy: -199.069 where: short stacking energy: -76.475 Base-Backbone interact. energy: -0.571 local terms energy: -91.109958 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 11.794 (S_DIST_RNA) chem. 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: -268.657601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.657601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.219455 (E_RNA) where: Base-Base interactions energy: -184.630 where: short stacking energy: -88.084 Base-Backbone interact. energy: -0.059 local terms energy: -89.530637 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 5.562 (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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -239.981155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.981155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.925590 (E_RNA) where: Base-Base interactions energy: -159.299 where: short stacking energy: -81.560 Base-Backbone interact. energy: 0.577 local terms energy: -86.202623 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -258.280038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.280038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.910337 (E_RNA) where: Base-Base interactions energy: -184.795 where: short stacking energy: -76.547 Base-Backbone interact. energy: -0.605 local terms energy: -80.509624 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -223.965506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.965506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.326561 (E_RNA) where: Base-Base interactions energy: -137.375 where: short stacking energy: -72.350 Base-Backbone interact. energy: -0.108 local terms energy: -87.843996 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -17.216 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: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -178.669641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.669641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.744464 (E_RNA) where: Base-Base interactions energy: -112.461 where: short stacking energy: -60.511 Base-Backbone interact. energy: -0.203 local terms energy: -70.081036 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -206.876686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.876686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.831588 (E_RNA) where: Base-Base interactions energy: -126.928 where: short stacking energy: -74.499 Base-Backbone interact. energy: 1.049 local terms energy: -81.953088 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -145.386303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.386303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.352027 (E_RNA) where: Base-Base interactions energy: -81.803 where: short stacking energy: -51.954 Base-Backbone interact. energy: -0.429 local terms energy: -66.119920 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 2.966 (S_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: 93 Temperature: 1.300000 Total energy: -119.598259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.598259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.653338 (E_RNA) where: Base-Base interactions energy: -65.100 where: short stacking energy: -31.677 Base-Backbone interact. energy: -0.722 local terms energy: -58.831747 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -3.139 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 5.055 (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: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -110.027454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.027454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.678962 (E_RNA) where: Base-Base interactions energy: -49.549 where: short stacking energy: -40.665 Base-Backbone interact. energy: -0.472 local terms energy: -64.658155 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -272.858131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.858131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.402204 (E_RNA) where: Base-Base interactions energy: -195.929 where: short stacking energy: -84.930 Base-Backbone interact. energy: -0.007 local terms energy: -86.466081 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 9.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -272.285250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.285250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.911733 (E_RNA) where: Base-Base interactions energy: -188.031 where: short stacking energy: -80.617 Base-Backbone interact. energy: -1.053 local terms energy: -88.827539 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -249.920044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.920044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.737648 (E_RNA) where: Base-Base interactions energy: -165.130 where: short stacking energy: -86.458 Base-Backbone interact. energy: -0.141 local terms energy: -91.466260 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -253.922861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.922861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.125247 (E_RNA) where: Base-Base interactions energy: -177.165 where: short stacking energy: -73.790 Base-Backbone interact. energy: 0.508 local terms energy: -83.468534 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -192.446572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.446572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.311594 (E_RNA) where: Base-Base interactions energy: -116.563 where: short stacking energy: -62.620 Base-Backbone interact. energy: -0.682 local terms energy: -81.067214 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -205.916759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.916759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.607517 (E_RNA) where: Base-Base interactions energy: -125.023 where: short stacking energy: -67.022 Base-Backbone interact. energy: -0.147 local terms energy: -82.437480 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -177.699088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.699088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.787830 (E_RNA) where: Base-Base interactions energy: -105.899 where: short stacking energy: -59.731 Base-Backbone interact. energy: -0.291 local terms energy: -76.598065 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 5.089 (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: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -120.683148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.683148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.929623 (E_RNA) where: Base-Base interactions energy: -67.801 where: short stacking energy: -44.607 Base-Backbone interact. energy: 1.074 local terms energy: -57.202379 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -131.999363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.999363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.876331 (E_RNA) where: Base-Base interactions energy: -68.877 where: short stacking energy: -51.525 Base-Backbone interact. energy: -0.456 local terms energy: -65.542372 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 2.877 (S_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: 94 Temperature: 1.350000 Total energy: -120.344492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.344492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.205183 (E_RNA) where: Base-Base interactions energy: -60.457 where: short stacking energy: -41.556 Base-Backbone interact. energy: 0.866 local terms energy: -62.614582 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -7.356 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: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -267.168322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.168322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.340789 (E_RNA) where: Base-Base interactions energy: -192.589 where: short stacking energy: -83.902 Base-Backbone interact. energy: -0.327 local terms energy: -81.424940 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -260.617263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.617263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.317028 (E_RNA) where: Base-Base interactions energy: -180.067 where: short stacking energy: -74.923 Base-Backbone interact. energy: -0.414 local terms energy: -86.835699 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -18.957 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -247.805275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.805275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.793854 (E_RNA) where: Base-Base interactions energy: -160.256 where: short stacking energy: -85.048 Base-Backbone interact. energy: -0.093 local terms energy: -92.444153 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -257.606868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.606868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.351174 (E_RNA) where: Base-Base interactions energy: -186.167 where: short stacking energy: -84.625 Base-Backbone interact. energy: -1.142 local terms energy: -77.041962 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 6.744 (S_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: 95 Temperature: 1.100000 Total energy: -208.977314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.977314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.046102 (E_RNA) where: Base-Base interactions energy: -131.938 where: short stacking energy: -60.828 Base-Backbone interact. energy: -0.976 local terms energy: -82.131816 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -201.271829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.271829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.492175 (E_RNA) where: Base-Base interactions energy: -117.541 where: short stacking energy: -65.763 Base-Backbone interact. energy: -0.038 local terms energy: -84.913696 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -181.405126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.405126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.101579 (E_RNA) where: Base-Base interactions energy: -111.315 where: short stacking energy: -51.646 Base-Backbone interact. energy: -0.085 local terms energy: -73.702242 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -123.350559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.350559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.141276 (E_RNA) where: Base-Base interactions energy: -55.495 where: short stacking energy: -38.385 Base-Backbone interact. energy: 0.034 local terms energy: -70.679649 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -110.806881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.806881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.553587 (E_RNA) where: Base-Base interactions energy: -52.097 where: short stacking energy: -34.841 Base-Backbone interact. energy: 1.119 local terms energy: -62.575005 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 2.747 (S_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: 95 Temperature: 1.350000 Total energy: -155.618497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.618497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.413979 (E_RNA) where: Base-Base interactions energy: -92.126 where: short stacking energy: -58.785 Base-Backbone interact. energy: -0.492 local terms energy: -65.796580 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 2.795 (S_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: -279.343326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.343326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.198127 (E_RNA) where: Base-Base interactions energy: -194.029 where: short stacking energy: -86.508 Base-Backbone interact. energy: -0.778 local terms energy: -93.391390 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -267.041383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.041383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.277625 (E_RNA) where: Base-Base interactions energy: -187.765 where: short stacking energy: -77.068 Base-Backbone interact. energy: -0.631 local terms energy: -84.880842 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 6.236 (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: 96 Temperature: 1.000000 Total energy: -260.997242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.997242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.502480 (E_RNA) where: Base-Base interactions energy: -177.767 where: short stacking energy: -75.718 Base-Backbone interact. energy: -0.284 local terms energy: -90.451248 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -245.658508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.658508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.777628 (E_RNA) where: Base-Base interactions energy: -157.925 where: short stacking energy: -72.790 Base-Backbone interact. energy: -0.272 local terms energy: -92.580130 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 5.119 (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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -205.882280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.882280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.719144 (E_RNA) where: Base-Base interactions energy: -130.137 where: short stacking energy: -70.473 Base-Backbone interact. energy: -0.682 local terms energy: -79.900384 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -203.107989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.107989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.330939 (E_RNA) where: Base-Base interactions energy: -128.375 where: short stacking energy: -60.463 Base-Backbone interact. energy: -0.250 local terms energy: -79.705458 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -140.545464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.545464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.189993 (E_RNA) where: Base-Base interactions energy: -74.259 where: short stacking energy: -31.265 Base-Backbone interact. energy: -0.807 local terms energy: -68.123642 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -0.831 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: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -154.874252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.874252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.817929 (E_RNA) where: Base-Base interactions energy: -93.893 where: short stacking energy: -50.263 Base-Backbone interact. energy: 0.337 local terms energy: -64.261919 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -2.820 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -155.630680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.630680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.126342 (E_RNA) where: Base-Base interactions energy: -96.763 where: short stacking energy: -49.454 Base-Backbone interact. energy: -0.030 local terms energy: -60.333617 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -3.403 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -121.064214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.064214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.208603 (E_RNA) where: Base-Base interactions energy: -59.547 where: short stacking energy: -45.708 Base-Backbone interact. energy: -0.380 local terms energy: -62.282586 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -272.980947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.980947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.630519 (E_RNA) where: Base-Base interactions energy: -200.246 where: short stacking energy: -88.062 Base-Backbone interact. energy: -0.293 local terms energy: -83.091289 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 10.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -267.799877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.799877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.902418 (E_RNA) where: Base-Base interactions energy: -185.935 where: short stacking energy: -89.626 Base-Backbone interact. energy: -0.317 local terms energy: -88.650634 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 7.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -257.678670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.678670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.243065 (E_RNA) where: Base-Base interactions energy: -179.640 where: short stacking energy: -74.563 Base-Backbone interact. energy: 0.358 local terms energy: -85.961602 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -237.625144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.625144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.690474 (E_RNA) where: Base-Base interactions energy: -146.194 where: short stacking energy: -70.798 Base-Backbone interact. energy: -0.119 local terms energy: -96.377696 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 5.065 (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: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -191.680289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.680289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.276043 (E_RNA) where: Base-Base interactions energy: -116.920 where: short stacking energy: -63.241 Base-Backbone interact. energy: -0.518 local terms energy: -75.837855 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -8.679 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -182.773972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.773972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.085335 (E_RNA) where: Base-Base interactions energy: -109.695 where: short stacking energy: -53.256 Base-Backbone interact. energy: -0.560 local terms energy: -76.831109 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -150.709488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.709488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.670051 (E_RNA) where: Base-Base interactions energy: -78.944 where: short stacking energy: -48.711 Base-Backbone interact. energy: -0.364 local terms energy: -72.361936 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -182.862101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.862101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.751448 (E_RNA) where: Base-Base interactions energy: -111.195 where: short stacking energy: -62.640 Base-Backbone interact. energy: -0.186 local terms energy: -73.370857 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -4.409 tors. eta vs tors. theta energy: -14.988 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: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -140.866147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.866147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.995401 (E_RNA) where: Base-Base interactions energy: -76.646 where: short stacking energy: -39.084 Base-Backbone interact. energy: -1.475 local terms energy: -69.874453 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -99.761704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.761704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.567522 (E_RNA) where: Base-Base interactions energy: -52.302 where: short stacking energy: -30.640 Base-Backbone interact. energy: -0.476 local terms energy: -50.789106 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -2.763 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 3.806 (S_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: 98 Temperature: 0.900000 Total energy: -274.808041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.808041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.126369 (E_RNA) where: Base-Base interactions energy: -184.339 where: short stacking energy: -93.291 Base-Backbone interact. energy: -0.674 local terms energy: -98.113273 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -264.097775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.097775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.737872 (E_RNA) where: Base-Base interactions energy: -180.035 where: short stacking energy: -75.848 Base-Backbone interact. energy: -0.638 local terms energy: -88.064768 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -259.921556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.921556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.319463 (E_RNA) where: Base-Base interactions energy: -170.894 where: short stacking energy: -79.924 Base-Backbone interact. energy: -0.053 local terms energy: -93.372273 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -252.153400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.153400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.462794 (E_RNA) where: Base-Base interactions energy: -180.528 where: short stacking energy: -78.223 Base-Backbone interact. energy: 1.180 local terms energy: -79.114775 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 6.309 (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: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -212.936420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.936420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.776748 (E_RNA) where: Base-Base interactions energy: -142.307 where: short stacking energy: -59.284 Base-Backbone interact. energy: 0.105 local terms energy: -81.574758 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 10.840 (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: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -210.055131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.055131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.764907 (E_RNA) where: Base-Base interactions energy: -124.746 where: short stacking energy: -73.474 Base-Backbone interact. energy: -0.041 local terms energy: -86.978279 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -19.975 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: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -186.817648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.817648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.612365 (E_RNA) where: Base-Base interactions energy: -111.351 where: short stacking energy: -54.785 Base-Backbone interact. energy: -0.256 local terms energy: -78.005412 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -134.722355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.722355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.249000 (E_RNA) where: Base-Base interactions energy: -58.265 where: short stacking energy: -40.866 Base-Backbone interact. energy: -0.217 local terms energy: -77.767152 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -100.885815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.885815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.492941 (E_RNA) where: Base-Base interactions energy: -34.181 where: short stacking energy: -32.517 Base-Backbone interact. energy: 0.107 local terms energy: -68.418412 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -128.613285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.613285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.396479 (E_RNA) where: Base-Base interactions energy: -70.638 where: short stacking energy: -37.650 Base-Backbone interact. energy: -0.346 local terms energy: -63.412612 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 5.783 (S_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: 99 Temperature: 0.900000 Total energy: -272.760951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.760951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.053989 (E_RNA) where: Base-Base interactions energy: -193.129 where: short stacking energy: -87.508 Base-Backbone interact. energy: 0.258 local terms energy: -88.183638 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 8.293 (S_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: 99 Temperature: 0.950000 Total energy: -259.843370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.843370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.078408 (E_RNA) where: Base-Base interactions energy: -183.397 where: short stacking energy: -81.417 Base-Backbone interact. energy: -0.329 local terms energy: -82.352099 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -238.804928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.804928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.513634 (E_RNA) where: Base-Base interactions energy: -158.356 where: short stacking energy: -82.060 Base-Backbone interact. energy: -0.633 local terms energy: -85.524309 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -259.120752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.120752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.398557 (E_RNA) where: Base-Base interactions energy: -176.795 where: short stacking energy: -76.258 Base-Backbone interact. energy: -0.498 local terms energy: -88.105064 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -207.394016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.394016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.728214 (E_RNA) where: Base-Base interactions energy: -140.799 where: short stacking energy: -64.728 Base-Backbone interact. energy: 0.180 local terms energy: -79.109850 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 12.334 (S_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: -193.895377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.895377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.159635 (E_RNA) where: Base-Base interactions energy: -114.398 where: short stacking energy: -56.193 Base-Backbone interact. energy: -0.229 local terms energy: -82.533177 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -13.792 Dist. restrs. and SS energy: 3.264 (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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -184.162509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.162509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.171666 (E_RNA) where: Base-Base interactions energy: -118.132 where: short stacking energy: -57.871 Base-Backbone interact. energy: -0.285 local terms energy: -68.754585 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 3.009 (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: 99 Temperature: 1.250000 Total energy: -136.767865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.767865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.613530 (E_RNA) where: Base-Base interactions energy: -74.519 where: short stacking energy: -46.022 Base-Backbone interact. energy: -1.126 local terms energy: -64.969016 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -1.357 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 3.846 (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: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -122.843064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.843064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.742262 (E_RNA) where: Base-Base interactions energy: -71.496 where: short stacking energy: -36.318 Base-Backbone interact. energy: -0.006 local terms energy: -55.240085 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: 1.917 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -119.676173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.676173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.196467 (E_RNA) where: Base-Base interactions energy: -61.654 where: short stacking energy: -39.457 Base-Backbone interact. energy: 1.201 local terms energy: -60.742968 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: 0.802 Dist. restrs. and SS energy: 1.520 (S_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: 100 Temperature: 0.900000 Total energy: -267.371447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.371447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.047434 (E_RNA) where: Base-Base interactions energy: -193.770 where: short stacking energy: -87.344 Base-Backbone interact. energy: -0.845 local terms energy: -78.431947 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -263.886496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.886496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.726713 (E_RNA) where: Base-Base interactions energy: -191.874 where: short stacking energy: -84.675 Base-Backbone interact. energy: -0.185 local terms energy: -81.667660 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -259.569571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.569571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.987861 (E_RNA) where: Base-Base interactions energy: -187.809 where: short stacking energy: -75.374 Base-Backbone interact. energy: 1.033 local terms energy: -78.212169 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -246.339880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.339880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.473817 (E_RNA) where: Base-Base interactions energy: -165.598 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.109 local terms energy: -85.767251 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 5.134 (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: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -223.897172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.897172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.331172 (E_RNA) where: Base-Base interactions energy: -163.464 where: short stacking energy: -57.263 Base-Backbone interact. energy: 1.366 local terms energy: -70.233735 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 8.434 (S_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: 100 Temperature: 1.150000 Total energy: -200.274698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.274698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.366807 (E_RNA) where: Base-Base interactions energy: -129.259 where: short stacking energy: -67.669 Base-Backbone interact. energy: 2.110 local terms energy: -76.218318 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -149.523174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.523174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.257914 (E_RNA) where: Base-Base interactions energy: -96.476 where: short stacking energy: -46.078 Base-Backbone interact. energy: 1.633 local terms energy: -64.414510 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -170.946436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.946436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.301480 (E_RNA) where: Base-Base interactions energy: -104.966 where: short stacking energy: -59.048 Base-Backbone interact. energy: -0.629 local terms energy: -67.706615 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -6.448 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -11.625 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: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -109.176248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.176248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.253304 (E_RNA) where: Base-Base interactions energy: -54.831 where: short stacking energy: -24.761 Base-Backbone interact. energy: -0.721 local terms energy: -56.701222 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -108.721110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.721110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.664766 (E_RNA) where: Base-Base interactions energy: -50.060 where: short stacking energy: -32.514 Base-Backbone interact. energy: -0.895 local terms energy: -60.710289 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 2.944 (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: 101 Temperature: 0.900000 Total energy: -263.967854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.967854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.523110 (E_RNA) where: Base-Base interactions energy: -186.149 where: short stacking energy: -81.275 Base-Backbone interact. energy: 0.474 local terms energy: -82.848437 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -275.112581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.112581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.784597 (E_RNA) where: Base-Base interactions energy: -196.471 where: short stacking energy: -83.442 Base-Backbone interact. energy: -0.958 local terms energy: -86.355956 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -266.770242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.770242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.950630 (E_RNA) where: Base-Base interactions energy: -182.418 where: short stacking energy: -87.025 Base-Backbone interact. energy: -0.620 local terms energy: -89.912766 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 6.180 (S_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: 101 Temperature: 1.050000 Total energy: -230.634170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.634170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.565798 (E_RNA) where: Base-Base interactions energy: -171.696 where: short stacking energy: -69.907 Base-Backbone interact. energy: 0.232 local terms energy: -69.101933 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 9.932 (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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -221.127840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.127840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.390266 (E_RNA) where: Base-Base interactions energy: -139.535 where: short stacking energy: -72.574 Base-Backbone interact. energy: 1.083 local terms energy: -87.938896 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -147.399931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.399931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.020065 (E_RNA) where: Base-Base interactions energy: -77.088 where: short stacking energy: -45.926 Base-Backbone interact. energy: -0.048 local terms energy: -75.883573 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -170.365336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.365336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.051893 (E_RNA) where: Base-Base interactions energy: -97.997 where: short stacking energy: -49.872 Base-Backbone interact. energy: -0.150 local terms energy: -75.905690 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 3.687 (S_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: 101 Temperature: 1.250000 Total energy: -184.206730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.206730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.962137 (E_RNA) where: Base-Base interactions energy: -102.110 where: short stacking energy: -59.440 Base-Backbone interact. energy: -0.346 local terms energy: -82.506118 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -13.360 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -117.058128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.058128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.524372 (E_RNA) where: Base-Base interactions energy: -49.484 where: short stacking energy: -32.293 Base-Backbone interact. energy: -0.021 local terms energy: -70.019416 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -3.706 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: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -94.961168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.961168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.807469 (E_RNA) where: Base-Base interactions energy: -41.614 where: short stacking energy: -39.079 Base-Backbone interact. energy: 0.661 local terms energy: -58.854019 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -1.970 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -284.449234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.449234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.953061 (E_RNA) where: Base-Base interactions energy: -200.523 where: short stacking energy: -87.145 Base-Backbone interact. energy: -0.426 local terms energy: -91.004873 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -256.190313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.190313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.704566 (E_RNA) where: Base-Base interactions energy: -169.571 where: short stacking energy: -87.886 Base-Backbone interact. energy: 1.111 local terms energy: -97.243812 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -258.605199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.605199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.262164 (E_RNA) where: Base-Base interactions energy: -169.659 where: short stacking energy: -71.383 Base-Backbone interact. energy: -0.540 local terms energy: -95.063470 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 6.657 (S_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: 102 Temperature: 1.050000 Total energy: -231.903917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.903917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.268456 (E_RNA) where: Base-Base interactions energy: -165.446 where: short stacking energy: -64.927 Base-Backbone interact. energy: -0.947 local terms energy: -77.875765 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 12.365 (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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -224.100283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.100283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.611512 (E_RNA) where: Base-Base interactions energy: -152.872 where: short stacking energy: -73.318 Base-Backbone interact. energy: -0.092 local terms energy: -74.647182 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -3.259 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 3.511 (S_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: 102 Temperature: 1.150000 Total energy: -176.003441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.003441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.544632 (E_RNA) where: Base-Base interactions energy: -96.026 where: short stacking energy: -66.177 Base-Backbone interact. energy: -0.021 local terms energy: -83.498098 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 3.541 (S_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: 102 Temperature: 1.200000 Total energy: -160.120753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.120753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.196096 (E_RNA) where: Base-Base interactions energy: -108.557 where: short stacking energy: -40.434 Base-Backbone interact. energy: -0.508 local terms energy: -63.130720 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 12.075 (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: 102 Temperature: 1.250000 Total energy: -161.274476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.274476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.634291 (E_RNA) where: Base-Base interactions energy: -85.444 where: short stacking energy: -53.022 Base-Backbone interact. energy: -0.321 local terms energy: -76.868968 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -118.923856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.923856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.643346 (E_RNA) where: Base-Base interactions energy: -55.609 where: short stacking energy: -31.869 Base-Backbone interact. energy: 0.121 local terms energy: -66.155074 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -123.906901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.906901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.447477 (E_RNA) where: Base-Base interactions energy: -85.264 where: short stacking energy: -36.387 Base-Backbone interact. energy: -0.261 local terms energy: -47.922804 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -1.286 Dist. restrs. and SS energy: 9.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -287.131264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.131264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.184940 (E_RNA) where: Base-Base interactions energy: -204.986 where: short stacking energy: -90.401 Base-Backbone interact. energy: -0.952 local terms energy: -90.247012 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 9.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -271.698916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.698916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.202020 (E_RNA) where: Base-Base interactions energy: -180.679 where: short stacking energy: -79.681 Base-Backbone interact. energy: -1.346 local terms energy: -96.177252 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -253.232841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.232841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.943696 (E_RNA) where: Base-Base interactions energy: -179.522 where: short stacking energy: -88.063 Base-Backbone interact. energy: 2.095 local terms energy: -84.516021 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 8.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -246.558094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.558094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.488738 (E_RNA) where: Base-Base interactions energy: -177.835 where: short stacking energy: -72.373 Base-Backbone interact. energy: 0.281 local terms energy: -80.935042 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 11.931 (S_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: 103 Temperature: 1.100000 Total energy: -216.512717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.512717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.337151 (E_RNA) where: Base-Base interactions energy: -148.049 where: short stacking energy: -66.821 Base-Backbone interact. energy: -0.089 local terms energy: -74.199169 where: bonds (distance) C4'-P energy: -8.637 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -175.440859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.440859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.216240 (E_RNA) where: Base-Base interactions energy: -103.481 where: short stacking energy: -62.001 Base-Backbone interact. energy: -0.237 local terms energy: -75.498106 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -138.290395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.290395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.822804 (E_RNA) where: Base-Base interactions energy: -64.343 where: short stacking energy: -39.904 Base-Backbone interact. energy: -1.470 local terms energy: -76.010625 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 3.532 (S_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: 103 Temperature: 1.250000 Total energy: -133.058604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.058604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.633089 (E_RNA) where: Base-Base interactions energy: -70.754 where: short stacking energy: -34.492 Base-Backbone interact. energy: -0.543 local terms energy: -66.335559 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -122.554637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.554637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.400555 (E_RNA) where: Base-Base interactions energy: -57.960 where: short stacking energy: -42.495 Base-Backbone interact. energy: -0.055 local terms energy: -68.385307 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -5.268 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -119.918567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.918567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.394938 (E_RNA) where: Base-Base interactions energy: -58.367 where: short stacking energy: -47.894 Base-Backbone interact. energy: -0.152 local terms energy: -63.875198 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -14.086 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: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -279.216582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.216582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.530943 (E_RNA) where: Base-Base interactions energy: -208.987 where: short stacking energy: -88.751 Base-Backbone interact. energy: -0.466 local terms energy: -78.078100 where: bonds (distance) C4'-P energy: -9.651 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -18.133 Dist. restrs. and SS energy: 8.314 (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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -270.880020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.880020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.887351 (E_RNA) where: Base-Base interactions energy: -185.429 where: short stacking energy: -80.062 Base-Backbone interact. energy: -0.759 local terms energy: -90.699262 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 6.007 (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: 104 Temperature: 1.000000 Total energy: -251.990015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.990015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.380528 (E_RNA) where: Base-Base interactions energy: -175.012 where: short stacking energy: -58.789 Base-Backbone interact. energy: 3.153 local terms energy: -88.521760 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -252.779872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.779872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.284617 (E_RNA) where: Base-Base interactions energy: -167.194 where: short stacking energy: -69.160 Base-Backbone interact. energy: -0.582 local terms energy: -92.508070 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -239.074439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.074439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.964371 (E_RNA) where: Base-Base interactions energy: -156.629 where: short stacking energy: -74.776 Base-Backbone interact. energy: -0.289 local terms energy: -86.046331 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 3.890 (S_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: 104 Temperature: 1.150000 Total energy: -183.202414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.202414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.551390 (E_RNA) where: Base-Base interactions energy: -124.284 where: short stacking energy: -59.957 Base-Backbone interact. energy: -0.532 local terms energy: -62.735657 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -145.639053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.639053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.778801 (E_RNA) where: Base-Base interactions energy: -74.331 where: short stacking energy: -60.680 Base-Backbone interact. energy: -0.310 local terms energy: -73.138003 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -11.388 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -17.333 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -130.778972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.778972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.205775 (E_RNA) where: Base-Base interactions energy: -63.802 where: short stacking energy: -39.880 Base-Backbone interact. energy: 0.718 local terms energy: -69.121670 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -7.994 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: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -118.519812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.519812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.681263 (E_RNA) where: Base-Base interactions energy: -48.161 where: short stacking energy: -35.894 Base-Backbone interact. energy: -0.157 local terms energy: -72.363988 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -7.896 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: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -111.206012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.206012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.665710 (E_RNA) where: Base-Base interactions energy: -58.909 where: short stacking energy: -39.205 Base-Backbone interact. energy: -0.518 local terms energy: -55.238239 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 3.460 (S_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: 105 Temperature: 0.900000 Total energy: -277.388097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.388097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.663754 (E_RNA) where: Base-Base interactions energy: -193.871 where: short stacking energy: -79.965 Base-Backbone interact. energy: -0.172 local terms energy: -91.621001 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -274.535193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.535193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.855152 (E_RNA) where: Base-Base interactions energy: -194.712 where: short stacking energy: -79.481 Base-Backbone interact. energy: -0.672 local terms energy: -92.471161 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 13.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -262.776711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.776711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.891280 (E_RNA) where: Base-Base interactions energy: -178.522 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.564 local terms energy: -90.805412 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -244.521439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.521439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.139520 (E_RNA) where: Base-Base interactions energy: -162.502 where: short stacking energy: -76.992 Base-Backbone interact. energy: 0.061 local terms energy: -88.697988 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 6.618 (S_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: 105 Temperature: 1.100000 Total energy: -215.533598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.533598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.561389 (E_RNA) where: Base-Base interactions energy: -134.996 where: short stacking energy: -81.916 Base-Backbone interact. energy: -0.005 local terms energy: -84.561108 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -232.135430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.135430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.169053 (E_RNA) where: Base-Base interactions energy: -151.464 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.893 local terms energy: -83.812512 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -9.636 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 4.034 (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: 105 Temperature: 1.200000 Total energy: -151.102108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.102108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.088484 (E_RNA) where: Base-Base interactions energy: -74.202 where: short stacking energy: -58.537 Base-Backbone interact. energy: -0.005 local terms energy: -78.881502 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. 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: -158.858221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.858221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.854594 (E_RNA) where: Base-Base interactions energy: -93.212 where: short stacking energy: -46.383 Base-Backbone interact. energy: 0.268 local terms energy: -66.910987 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -9.293 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. 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: -124.643122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.643122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.142801 (E_RNA) where: Base-Base interactions energy: -54.492 where: short stacking energy: -46.215 Base-Backbone interact. energy: -0.068 local terms energy: -73.583398 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 3.500 (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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -106.445462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.445462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.685460 (E_RNA) where: Base-Base interactions energy: -45.192 where: short stacking energy: -31.694 Base-Backbone interact. energy: 1.448 local terms energy: -66.940822 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: 0.611 Dist. restrs. and SS energy: 4.240 (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: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -289.892177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.892177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.362598 (E_RNA) where: Base-Base interactions energy: -208.758 where: short stacking energy: -91.047 Base-Backbone interact. energy: -0.352 local terms energy: -89.252386 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. 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: -273.568171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.568171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.477495 (E_RNA) where: Base-Base interactions energy: -198.788 where: short stacking energy: -64.830 Base-Backbone interact. energy: -0.685 local terms energy: -81.004795 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -230.018428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.018428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.731076 (E_RNA) where: Base-Base interactions energy: -150.374 where: short stacking energy: -62.020 Base-Backbone interact. energy: -0.207 local terms energy: -82.150347 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -261.817166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.817166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.868396 (E_RNA) where: Base-Base interactions energy: -176.909 where: short stacking energy: -77.031 Base-Backbone interact. energy: -0.474 local terms energy: -89.485935 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -221.051711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.051711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.602616 (E_RNA) where: Base-Base interactions energy: -145.197 where: short stacking energy: -61.600 Base-Backbone interact. energy: -0.196 local terms energy: -81.209510 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -195.443573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.443573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.338264 (E_RNA) where: Base-Base interactions energy: -115.570 where: short stacking energy: -63.733 Base-Backbone interact. energy: -0.229 local terms energy: -81.539415 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -12.949 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: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -171.001058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.001058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.595693 (E_RNA) where: Base-Base interactions energy: -110.441 where: short stacking energy: -46.797 Base-Backbone interact. energy: -0.768 local terms energy: -63.386794 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -126.158628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.158628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.277602 (E_RNA) where: Base-Base interactions energy: -64.956 where: short stacking energy: -41.843 Base-Backbone interact. energy: -0.512 local terms energy: -66.809062 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -121.400276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.400276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.648135 (E_RNA) where: Base-Base interactions energy: -62.890 where: short stacking energy: -48.560 Base-Backbone interact. energy: 0.203 local terms energy: -62.961754 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -11.215 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. 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: -102.993489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.993489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.070377 (E_RNA) where: Base-Base interactions energy: -42.816 where: short stacking energy: -26.486 Base-Backbone interact. energy: 0.025 local terms energy: -62.279515 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: 2.909 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -289.336120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.336120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.808909 (E_RNA) where: Base-Base interactions energy: -207.627 where: short stacking energy: -90.935 Base-Backbone interact. energy: 0.100 local terms energy: -90.282141 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 8.473 (S_DIST_RNA) chem. 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: -269.572052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.572052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.212732 (E_RNA) where: Base-Base interactions energy: -188.905 where: short stacking energy: -77.267 Base-Backbone interact. energy: 0.262 local terms energy: -90.570147 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -18.024 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -235.624752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.624752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.606160 (E_RNA) where: Base-Base interactions energy: -153.377 where: short stacking energy: -68.085 Base-Backbone interact. energy: -0.677 local terms energy: -86.551978 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -253.732921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.732921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.588062 (E_RNA) where: Base-Base interactions energy: -172.316 where: short stacking energy: -73.624 Base-Backbone interact. energy: -0.313 local terms energy: -85.959387 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -212.634424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.634424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.637777 (E_RNA) where: Base-Base interactions energy: -147.620 where: short stacking energy: -62.799 Base-Backbone interact. energy: -0.566 local terms energy: -69.451084 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -2.065 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -152.494006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.494006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.010014 (E_RNA) where: Base-Base interactions energy: -87.702 where: short stacking energy: -42.116 Base-Backbone interact. energy: -0.142 local terms energy: -66.166035 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -8.174 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -197.877140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.877140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.473209 (E_RNA) where: Base-Base interactions energy: -116.837 where: short stacking energy: -70.060 Base-Backbone interact. energy: -0.642 local terms energy: -82.994904 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -11.250 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -117.658123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.658123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.403590 (E_RNA) where: Base-Base interactions energy: -54.431 where: short stacking energy: -39.729 Base-Backbone interact. energy: -0.427 local terms energy: -65.545525 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -103.672459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.672459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.754403 (E_RNA) where: Base-Base interactions energy: -49.515 where: short stacking energy: -30.631 Base-Backbone interact. energy: -0.934 local terms energy: -56.305645 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -3.087 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 3.082 (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: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -107.477260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.477260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.291550 (E_RNA) where: Base-Base interactions energy: -52.947 where: short stacking energy: -30.955 Base-Backbone interact. energy: -0.434 local terms energy: -55.910361 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -276.819749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.819749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.791357 (E_RNA) where: Base-Base interactions energy: -194.129 where: short stacking energy: -84.394 Base-Backbone interact. energy: -0.037 local terms energy: -90.624558 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -262.289086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.289086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.679678 (E_RNA) where: Base-Base interactions energy: -184.614 where: short stacking energy: -80.215 Base-Backbone interact. energy: -0.305 local terms energy: -89.761386 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 12.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -243.474126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.474126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.239185 (E_RNA) where: Base-Base interactions energy: -175.148 where: short stacking energy: -82.744 Base-Backbone interact. energy: 0.450 local terms energy: -74.540502 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -236.482206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.482206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.369311 (E_RNA) where: Base-Base interactions energy: -159.458 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.613 local terms energy: -82.297677 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -242.751518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.751518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.616724 (E_RNA) where: Base-Base interactions energy: -149.879 where: short stacking energy: -92.480 Base-Backbone interact. energy: -0.374 local terms energy: -93.363447 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -192.382799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.382799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.575968 (E_RNA) where: Base-Base interactions energy: -114.486 where: short stacking energy: -58.338 Base-Backbone interact. energy: -0.424 local terms energy: -78.665595 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -12.287 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -166.016142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.016142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.089750 (E_RNA) where: Base-Base interactions energy: -100.820 where: short stacking energy: -60.370 Base-Backbone interact. energy: -0.468 local terms energy: -66.801034 where: bonds (distance) C4'-P energy: -8.538 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -12.677 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -114.868251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.868251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.111031 (E_RNA) where: Base-Base interactions energy: -52.028 where: short stacking energy: -35.102 Base-Backbone interact. energy: -1.016 local terms energy: -66.066796 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -119.387275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.387275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.779066 (E_RNA) where: Base-Base interactions energy: -61.849 where: short stacking energy: -29.701 Base-Backbone interact. energy: -0.233 local terms energy: -60.697171 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -117.410702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.410702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.664482 (E_RNA) where: Base-Base interactions energy: -52.649 where: short stacking energy: -35.115 Base-Backbone interact. energy: -0.407 local terms energy: -66.608391 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -291.365293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.365293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.675098 (E_RNA) where: Base-Base interactions energy: -203.866 where: short stacking energy: -91.339 Base-Backbone interact. energy: -0.909 local terms energy: -93.900336 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -263.465705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.465705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.514478 (E_RNA) where: Base-Base interactions energy: -188.809 where: short stacking energy: -78.882 Base-Backbone interact. energy: -0.758 local terms energy: -86.948108 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 13.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -248.703331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.703331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.127092 (E_RNA) where: Base-Base interactions energy: -177.694 where: short stacking energy: -78.033 Base-Backbone interact. energy: -0.166 local terms energy: -78.267107 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -236.914625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.914625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.773867 (E_RNA) where: Base-Base interactions energy: -156.699 where: short stacking energy: -75.784 Base-Backbone interact. energy: -0.179 local terms energy: -86.895170 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -227.576670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.576670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.110143 (E_RNA) where: Base-Base interactions energy: -142.488 where: short stacking energy: -78.594 Base-Backbone interact. energy: -0.201 local terms energy: -87.421230 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -22.193 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: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -217.975405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.975405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.612992 (E_RNA) where: Base-Base interactions energy: -148.695 where: short stacking energy: -71.038 Base-Backbone interact. energy: -0.258 local terms energy: -70.659791 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -15.663 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: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -177.754816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.754816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.079315 (E_RNA) where: Base-Base interactions energy: -105.475 where: short stacking energy: -60.168 Base-Backbone interact. energy: 0.656 local terms energy: -74.260879 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -115.659476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.659476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.159515 (E_RNA) where: Base-Base interactions energy: -58.504 where: short stacking energy: -31.627 Base-Backbone interact. energy: -1.497 local terms energy: -58.157650 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: 1.716 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -101.611492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.611492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.857172 (E_RNA) where: Base-Base interactions energy: -53.104 where: short stacking energy: -42.014 Base-Backbone interact. energy: -0.410 local terms energy: -55.343272 where: bonds (distance) C4'-P energy: -4.911 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -116.494489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.494489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.798665 (E_RNA) where: Base-Base interactions energy: -51.906 where: short stacking energy: -34.358 Base-Backbone interact. energy: -0.278 local terms energy: -65.615191 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -9.543 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: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -273.803092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.803092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.679201 (E_RNA) where: Base-Base interactions energy: -189.695 where: short stacking energy: -76.351 Base-Backbone interact. energy: -0.452 local terms energy: -89.531693 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: 5.876 (S_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: 110 Temperature: 0.950000 Total energy: -275.262921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.262921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.830553 (E_RNA) where: Base-Base interactions energy: -190.367 where: short stacking energy: -82.548 Base-Backbone interact. energy: -0.406 local terms energy: -93.057272 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 8.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -239.008589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.008589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.613693 (E_RNA) where: Base-Base interactions energy: -153.813 where: short stacking energy: -75.433 Base-Backbone interact. energy: -0.336 local terms energy: -89.464947 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. 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: -239.453200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.453200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.570033 (E_RNA) where: Base-Base interactions energy: -161.199 where: short stacking energy: -59.026 Base-Backbone interact. energy: -1.708 local terms energy: -81.662578 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -215.099061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.099061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.817380 (E_RNA) where: Base-Base interactions energy: -133.477 where: short stacking energy: -73.677 Base-Backbone interact. energy: -0.292 local terms energy: -83.048851 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -18.985 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -221.164001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.164001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.709506 (E_RNA) where: Base-Base interactions energy: -127.022 where: short stacking energy: -71.284 Base-Backbone interact. energy: -0.013 local terms energy: -95.674881 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -18.892 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -145.279288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.279288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.943997 (E_RNA) where: Base-Base interactions energy: -74.619 where: short stacking energy: -50.690 Base-Backbone interact. energy: -0.069 local terms energy: -75.256232 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -140.626463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.626463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.813816 (E_RNA) where: Base-Base interactions energy: -68.917 where: short stacking energy: -37.777 Base-Backbone interact. energy: -0.521 local terms energy: -73.376369 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -115.091356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.091356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.859387 (E_RNA) where: Base-Base interactions energy: -59.487 where: short stacking energy: -44.735 Base-Backbone interact. energy: -0.113 local terms energy: -58.260055 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 2.768 (S_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: 110 Temperature: 1.350000 Total energy: -96.294841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.294841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.978005 (E_RNA) where: Base-Base interactions energy: -43.802 where: short stacking energy: -35.781 Base-Backbone interact. energy: -0.022 local terms energy: -56.154237 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. 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: -274.982947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.982947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.664943 (E_RNA) where: Base-Base interactions energy: -201.062 where: short stacking energy: -85.733 Base-Backbone interact. energy: 2.034 local terms energy: -85.637078 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 9.682 (S_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: 111 Temperature: 0.950000 Total energy: -238.223704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.223704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.239159 (E_RNA) where: Base-Base interactions energy: -155.979 where: short stacking energy: -67.065 Base-Backbone interact. energy: -0.691 local terms energy: -86.568781 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 5.015 (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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -267.875996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.875996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.424234 (E_RNA) where: Base-Base interactions energy: -192.118 where: short stacking energy: -77.079 Base-Backbone interact. energy: -1.366 local terms energy: -82.940279 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 8.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -237.910880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.910880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.455209 (E_RNA) where: Base-Base interactions energy: -167.937 where: short stacking energy: -82.594 Base-Backbone interact. energy: 3.242 local terms energy: -81.759620 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 8.544 (S_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: 111 Temperature: 1.100000 Total energy: -187.088505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.088505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.477504 (E_RNA) where: Base-Base interactions energy: -117.590 where: short stacking energy: -49.782 Base-Backbone interact. energy: -0.307 local terms energy: -70.580207 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -228.461454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.461454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.052260 (E_RNA) where: Base-Base interactions energy: -137.377 where: short stacking energy: -89.852 Base-Backbone interact. energy: 0.007 local terms energy: -93.681833 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -146.503746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.503746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.663064 (E_RNA) where: Base-Base interactions energy: -76.497 where: short stacking energy: -62.512 Base-Backbone interact. energy: -0.516 local terms energy: -70.650657 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -11.625 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -124.122136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.122136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.394677 (E_RNA) where: Base-Base interactions energy: -61.625 where: short stacking energy: -49.126 Base-Backbone interact. energy: -0.271 local terms energy: -67.498358 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -12.129 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -131.925331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.925331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.236570 (E_RNA) where: Base-Base interactions energy: -57.461 where: short stacking energy: -43.387 Base-Backbone interact. energy: -0.203 local terms energy: -76.572602 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -8.360 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: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -103.621652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.621652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.323750 (E_RNA) where: Base-Base interactions energy: -38.450 where: short stacking energy: -27.311 Base-Backbone interact. energy: -0.231 local terms energy: -67.642542 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -3.800 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: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -273.320210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.320210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.253095 (E_RNA) where: Base-Base interactions energy: -189.860 where: short stacking energy: -81.393 Base-Backbone interact. energy: 0.038 local terms energy: -93.431292 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 9.933 (S_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: 112 Temperature: 0.950000 Total energy: -239.736040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.736040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.148552 (E_RNA) where: Base-Base interactions energy: -154.006 where: short stacking energy: -79.401 Base-Backbone interact. energy: 1.630 local terms energy: -90.772763 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -263.800678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.800678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.964672 (E_RNA) where: Base-Base interactions energy: -182.917 where: short stacking energy: -84.925 Base-Backbone interact. energy: -0.993 local terms energy: -86.054138 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 6.164 (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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -231.911955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.911955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.311371 (E_RNA) where: Base-Base interactions energy: -159.796 where: short stacking energy: -71.993 Base-Backbone interact. energy: -0.515 local terms energy: -82.000253 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -245.141799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.141799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.257455 (E_RNA) where: Base-Base interactions energy: -146.957 where: short stacking energy: -101.027 Base-Backbone interact. energy: -0.049 local terms energy: -100.251253 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -27.659 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -211.276434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.276434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.390982 (E_RNA) where: Base-Base interactions energy: -134.553 where: short stacking energy: -81.599 Base-Backbone interact. energy: -0.012 local terms energy: -81.825732 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -121.385415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.385415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.436896 (E_RNA) where: Base-Base interactions energy: -46.521 where: short stacking energy: -37.638 Base-Backbone interact. energy: 0.810 local terms energy: -79.726765 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -133.168342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.168342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.064094 (E_RNA) where: Base-Base interactions energy: -74.610 where: short stacking energy: -39.216 Base-Backbone interact. energy: -0.050 local terms energy: -59.403884 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -123.131647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.131647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.314798 (E_RNA) where: Base-Base interactions energy: -71.808 where: short stacking energy: -43.250 Base-Backbone interact. energy: -0.288 local terms energy: -55.219122 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -3.766 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -98.671289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.671289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.368278 (E_RNA) where: Base-Base interactions energy: -44.871 where: short stacking energy: -34.623 Base-Backbone interact. energy: 0.268 local terms energy: -61.765399 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: 1.427 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. 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: -267.710277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.710277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.975871 (E_RNA) where: Base-Base interactions energy: -187.135 where: short stacking energy: -84.384 Base-Backbone interact. energy: -0.129 local terms energy: -92.712179 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 12.266 (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: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -267.897273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.897273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.262328 (E_RNA) where: Base-Base interactions energy: -184.902 where: short stacking energy: -77.716 Base-Backbone interact. energy: -0.454 local terms energy: -89.906609 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -243.342235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.342235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.905809 (E_RNA) where: Base-Base interactions energy: -160.091 where: short stacking energy: -79.290 Base-Backbone interact. energy: -0.190 local terms energy: -86.624840 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -249.356943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.356943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.550309 (E_RNA) where: Base-Base interactions energy: -151.668 where: short stacking energy: -93.363 Base-Backbone interact. energy: 0.494 local terms energy: -101.375815 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -238.170733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.170733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.103956 (E_RNA) where: Base-Base interactions energy: -170.493 where: short stacking energy: -64.547 Base-Backbone interact. energy: -0.432 local terms energy: -76.178990 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -12.180 Dist. restrs. and SS energy: 8.933 (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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -203.869690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.869690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.874643 (E_RNA) where: Base-Base interactions energy: -124.732 where: short stacking energy: -74.318 Base-Backbone interact. energy: -0.156 local terms energy: -82.986070 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 4.005 (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: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -133.420433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.420433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.937222 (E_RNA) where: Base-Base interactions energy: -64.168 where: short stacking energy: -50.164 Base-Backbone interact. energy: -0.368 local terms energy: -76.401775 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -123.905530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.905530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.495481 (E_RNA) where: Base-Base interactions energy: -53.673 where: short stacking energy: -37.105 Base-Backbone interact. energy: -0.334 local terms energy: -72.488250 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -127.876309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.876309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.958126 (E_RNA) where: Base-Base interactions energy: -78.145 where: short stacking energy: -44.726 Base-Backbone interact. energy: -0.451 local terms energy: -54.361319 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -10.396 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 5.082 (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: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -113.314091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.314091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.219293 (E_RNA) where: Base-Base interactions energy: -63.560 where: short stacking energy: -43.811 Base-Backbone interact. energy: -0.436 local terms energy: -53.223206 where: bonds (distance) C4'-P energy: -5.258 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -1.980 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 3.905 (S_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: 114 Temperature: 0.900000 Total energy: -280.910542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.910542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.760798 (E_RNA) where: Base-Base interactions energy: -200.164 where: short stacking energy: -83.768 Base-Backbone interact. energy: -1.412 local terms energy: -87.184917 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. 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: -263.385421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.385421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.334203 (E_RNA) where: Base-Base interactions energy: -185.608 where: short stacking energy: -86.039 Base-Backbone interact. energy: -0.166 local terms energy: -93.560200 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 15.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -240.478059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.478059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.479255 (E_RNA) where: Base-Base interactions energy: -156.308 where: short stacking energy: -72.219 Base-Backbone interact. energy: 0.043 local terms energy: -88.214421 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -9.295 Dist. restrs. and SS energy: 4.001 (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: 114 Temperature: 1.050000 Total energy: -240.220148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.220148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.280207 (E_RNA) where: Base-Base interactions energy: -142.412 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.072 local terms energy: -98.795794 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -230.568673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.568673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.937130 (E_RNA) where: Base-Base interactions energy: -147.264 where: short stacking energy: -71.644 Base-Backbone interact. energy: -0.486 local terms energy: -90.186975 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 7.368 (S_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: 114 Temperature: 1.150000 Total energy: -214.641468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.641468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.077409 (E_RNA) where: Base-Base interactions energy: -128.590 where: short stacking energy: -74.368 Base-Backbone interact. energy: -0.134 local terms energy: -90.353183 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -140.857248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.857248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.214699 (E_RNA) where: Base-Base interactions energy: -74.316 where: short stacking energy: -48.538 Base-Backbone interact. energy: 0.138 local terms energy: -71.037258 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -134.420687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.009779 (E_RNA) where: Base-Base interactions energy: -78.008 where: short stacking energy: -43.283 Base-Backbone interact. energy: -0.304 local terms energy: -61.697989 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -109.598175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.598175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.986733 (E_RNA) where: Base-Base interactions energy: -43.524 where: short stacking energy: -42.295 Base-Backbone interact. energy: -0.506 local terms energy: -67.956847 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -6.676 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: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -115.280404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.280404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.168771 (E_RNA) where: Base-Base interactions energy: -57.040 where: short stacking energy: -36.108 Base-Backbone interact. energy: -0.666 local terms energy: -60.462932 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 2.888 (S_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: 115 Temperature: 0.900000 Total energy: -281.015317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.015317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.746242 (E_RNA) where: Base-Base interactions energy: -196.456 where: short stacking energy: -84.544 Base-Backbone interact. energy: -1.278 local terms energy: -92.012541 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 8.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -250.504633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.504633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.759385 (E_RNA) where: Base-Base interactions energy: -168.376 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.538 local terms energy: -86.846255 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -261.588285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.588285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.138658 (E_RNA) where: Base-Base interactions energy: -189.291 where: short stacking energy: -82.837 Base-Backbone interact. energy: -0.402 local terms energy: -87.445483 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 15.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -230.226713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.226713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.516273 (E_RNA) where: Base-Base interactions energy: -151.954 where: short stacking energy: -72.520 Base-Backbone interact. energy: -0.990 local terms energy: -82.572154 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -225.285035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.285035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.464092 (E_RNA) where: Base-Base interactions energy: -137.570 where: short stacking energy: -81.374 Base-Backbone interact. energy: -0.127 local terms energy: -88.767323 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -184.228442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.228442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.844883 (E_RNA) where: Base-Base interactions energy: -116.711 where: short stacking energy: -60.333 Base-Backbone interact. energy: 0.281 local terms energy: -74.415652 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 6.616 (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: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -149.869761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.869761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.770078 (E_RNA) where: Base-Base interactions energy: -80.461 where: short stacking energy: -65.207 Base-Backbone interact. energy: -0.320 local terms energy: -71.988351 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -137.114983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.114983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.865272 (E_RNA) where: Base-Base interactions energy: -72.352 where: short stacking energy: -37.617 Base-Backbone interact. energy: -0.380 local terms energy: -66.133172 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -114.272534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.272534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.557380 (E_RNA) where: Base-Base interactions energy: -65.748 where: short stacking energy: -45.579 Base-Backbone interact. energy: -0.119 local terms energy: -54.690224 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: 1.005 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -102.315358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.315358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.945318 (E_RNA) where: Base-Base interactions energy: -49.287 where: short stacking energy: -33.888 Base-Backbone interact. energy: -1.126 local terms energy: -55.532702 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 3.630 (S_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: 116 Temperature: 0.900000 Total energy: -280.087993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.087993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.245434 (E_RNA) where: Base-Base interactions energy: -202.562 where: short stacking energy: -85.439 Base-Backbone interact. energy: -0.815 local terms energy: -84.867527 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 8.157 (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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -253.251051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.251051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.176957 (E_RNA) where: Base-Base interactions energy: -174.414 where: short stacking energy: -85.349 Base-Backbone interact. energy: 1.950 local terms energy: -86.713641 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 5.926 (S_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: 116 Temperature: 1.000000 Total energy: -259.094320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.094320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.560557 (E_RNA) where: Base-Base interactions energy: -185.021 where: short stacking energy: -66.152 Base-Backbone interact. energy: -0.463 local terms energy: -82.076567 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -229.131786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.131786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.649999 (E_RNA) where: Base-Base interactions energy: -147.969 where: short stacking energy: -57.899 Base-Backbone interact. energy: -1.018 local terms energy: -87.662298 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 7.518 (S_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: 116 Temperature: 1.100000 Total energy: -227.793553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.793553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.600522 (E_RNA) where: Base-Base interactions energy: -146.266 where: short stacking energy: -82.027 Base-Backbone interact. energy: -0.648 local terms energy: -83.686691 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 2.807 (S_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: 116 Temperature: 1.150000 Total energy: -202.110701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.110701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.159757 (E_RNA) where: Base-Base interactions energy: -116.762 where: short stacking energy: -66.060 Base-Backbone interact. energy: -0.179 local terms energy: -87.218516 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -164.939865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.939865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.154492 (E_RNA) where: Base-Base interactions energy: -84.914 where: short stacking energy: -53.701 Base-Backbone interact. energy: -0.014 local terms energy: -83.225947 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -173.199621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.199621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.578813 (E_RNA) where: Base-Base interactions energy: -113.329 where: short stacking energy: -54.536 Base-Backbone interact. energy: -0.316 local terms energy: -63.933804 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -3.811 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -112.373670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.373670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.522764 (E_RNA) where: Base-Base interactions energy: -52.468 where: short stacking energy: -35.123 Base-Backbone interact. energy: -0.171 local terms energy: -64.883282 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 5.149 (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: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -108.236386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.236386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.951090 (E_RNA) where: Base-Base interactions energy: -46.714 where: short stacking energy: -36.134 Base-Backbone interact. energy: -0.251 local terms energy: -65.987021 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 4.715 (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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -276.031605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.031605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.939557 (E_RNA) where: Base-Base interactions energy: -192.325 where: short stacking energy: -84.560 Base-Backbone interact. energy: -1.518 local terms energy: -90.096564 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -255.219561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.219561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.945374 (E_RNA) where: Base-Base interactions energy: -167.998 where: short stacking energy: -71.806 Base-Backbone interact. energy: -0.298 local terms energy: -91.649714 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 4.726 (S_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: 117 Temperature: 1.000000 Total energy: -255.416632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.416632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.381095 (E_RNA) where: Base-Base interactions energy: -175.026 where: short stacking energy: -73.172 Base-Backbone interact. energy: -1.291 local terms energy: -87.063716 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -248.289227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.289227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.049579 (E_RNA) where: Base-Base interactions energy: -165.521 where: short stacking energy: -74.087 Base-Backbone interact. energy: -2.206 local terms energy: -89.323067 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -213.408148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.408148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.148954 (E_RNA) where: Base-Base interactions energy: -127.067 where: short stacking energy: -72.571 Base-Backbone interact. energy: -0.014 local terms energy: -90.067893 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 3.741 (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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -195.289138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.289138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.846100 (E_RNA) where: Base-Base interactions energy: -122.835 where: short stacking energy: -75.467 Base-Backbone interact. energy: 0.069 local terms energy: -77.079904 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -185.682266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.682266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.542679 (E_RNA) where: Base-Base interactions energy: -128.162 where: short stacking energy: -56.282 Base-Backbone interact. energy: 0.188 local terms energy: -63.568804 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -136.078922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.078922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.737256 (E_RNA) where: Base-Base interactions energy: -75.969 where: short stacking energy: -53.419 Base-Backbone interact. energy: -0.149 local terms energy: -63.618789 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 3.658 (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: 117 Temperature: 1.300000 Total energy: -102.309503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.309503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.655126 (E_RNA) where: Base-Base interactions energy: -46.931 where: short stacking energy: -42.623 Base-Backbone interact. energy: 4.127 local terms energy: -60.851355 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -93.784073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.784073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.186513 (E_RNA) where: Base-Base interactions energy: -47.217 where: short stacking energy: -35.327 Base-Backbone interact. energy: -0.057 local terms energy: -51.911786 where: bonds (distance) C4'-P energy: -8.117 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: 1.354 Dist. restrs. and SS energy: 5.402 (S_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: 118 Temperature: 0.900000 Total energy: -256.790047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.790047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.230328 (E_RNA) where: Base-Base interactions energy: -167.363 where: short stacking energy: -68.928 Base-Backbone interact. energy: -0.276 local terms energy: -92.591823 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 3.440 (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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -284.450654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.450654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.602471 (E_RNA) where: Base-Base interactions energy: -198.910 where: short stacking energy: -80.175 Base-Backbone interact. energy: -0.591 local terms energy: -93.101544 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -234.127772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.127772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.789811 (E_RNA) where: Base-Base interactions energy: -157.253 where: short stacking energy: -85.774 Base-Backbone interact. energy: -0.301 local terms energy: -85.236340 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -244.854126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.854126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.963725 (E_RNA) where: Base-Base interactions energy: -178.829 where: short stacking energy: -71.761 Base-Backbone interact. energy: -1.850 local terms energy: -77.283977 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 13.110 (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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -213.181199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.181199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.211801 (E_RNA) where: Base-Base interactions energy: -135.634 where: short stacking energy: -66.164 Base-Backbone interact. energy: 0.452 local terms energy: -80.028853 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 2.031 (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: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -210.235965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.235965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.121183 (E_RNA) where: Base-Base interactions energy: -134.416 where: short stacking energy: -85.389 Base-Backbone interact. energy: -0.230 local terms energy: -78.475298 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -144.669894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.669894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.203588 (E_RNA) where: Base-Base interactions energy: -80.937 where: short stacking energy: -51.002 Base-Backbone interact. energy: -0.059 local terms energy: -68.207512 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -163.860120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.860120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.674817 (E_RNA) where: Base-Base interactions energy: -108.593 where: short stacking energy: -48.089 Base-Backbone interact. energy: 2.698 local terms energy: -64.780184 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -99.420788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.420788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.860308 (E_RNA) where: Base-Base interactions energy: -47.132 where: short stacking energy: -31.959 Base-Backbone interact. energy: 0.176 local terms energy: -59.904086 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: 5.056 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -115.438916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.438916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.418079 (E_RNA) where: Base-Base interactions energy: -61.851 where: short stacking energy: -53.196 Base-Backbone interact. energy: -0.285 local terms energy: -59.282112 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 5.979 (S_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: 119 Temperature: 0.900000 Total energy: -264.639858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.639858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.161257 (E_RNA) where: Base-Base interactions energy: -176.544 where: short stacking energy: -80.248 Base-Backbone interact. energy: 0.091 local terms energy: -91.707927 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -11.324 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -283.513183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.513183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.791208 (E_RNA) where: Base-Base interactions energy: -195.808 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.856 local terms energy: -94.127245 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -227.554062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.554062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.543478 (E_RNA) where: Base-Base interactions energy: -141.110 where: short stacking energy: -69.682 Base-Backbone interact. energy: -0.798 local terms energy: -91.635785 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -241.803940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.803940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.883941 (E_RNA) where: Base-Base interactions energy: -169.260 where: short stacking energy: -65.191 Base-Backbone interact. energy: -0.911 local terms energy: -82.712653 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 11.080 (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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -218.301805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.301805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.736191 (E_RNA) where: Base-Base interactions energy: -132.559 where: short stacking energy: -83.919 Base-Backbone interact. energy: -0.101 local terms energy: -91.076287 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 5.434 (S_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: 119 Temperature: 1.150000 Total energy: -216.848501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.848501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.026873 (E_RNA) where: Base-Base interactions energy: -124.099 where: short stacking energy: -64.697 Base-Backbone interact. energy: -0.056 local terms energy: -93.872705 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -145.066123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.066123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.818006 (E_RNA) where: Base-Base interactions energy: -77.616 where: short stacking energy: -40.177 Base-Backbone interact. energy: 0.265 local terms energy: -68.467473 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -8.148 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -129.425167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.425167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.249766 (E_RNA) where: Base-Base interactions energy: -76.142 where: short stacking energy: -43.225 Base-Backbone interact. energy: -0.556 local terms energy: -56.551134 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 3.825 (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: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -117.380546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.380546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.133169 (E_RNA) where: Base-Base interactions energy: -57.862 where: short stacking energy: -42.577 Base-Backbone interact. energy: 0.154 local terms energy: -61.425719 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: 0.342 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -113.037175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.037175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.744044 (E_RNA) where: Base-Base interactions energy: -57.453 where: short stacking energy: -30.338 Base-Backbone interact. energy: -0.262 local terms energy: -57.029323 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -3.142 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: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -275.802038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.802038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.409469 (E_RNA) where: Base-Base interactions energy: -190.710 where: short stacking energy: -82.971 Base-Backbone interact. energy: 0.582 local terms energy: -92.281723 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -255.650185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.650185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.186612 (E_RNA) where: Base-Base interactions energy: -172.998 where: short stacking energy: -83.915 Base-Backbone interact. energy: -0.586 local terms energy: -87.602691 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -251.883122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.883122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.940257 (E_RNA) where: Base-Base interactions energy: -179.158 where: short stacking energy: -74.289 Base-Backbone interact. energy: -0.104 local terms energy: -85.678119 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 13.057 (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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -211.477903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.477903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.160599 (E_RNA) where: Base-Base interactions energy: -134.477 where: short stacking energy: -76.464 Base-Backbone interact. energy: -0.100 local terms energy: -83.583700 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -224.192237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.192237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.990322 (E_RNA) where: Base-Base interactions energy: -146.444 where: short stacking energy: -82.180 Base-Backbone interact. energy: 2.168 local terms energy: -82.715169 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -24.946 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -213.475817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.475817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.973216 (E_RNA) where: Base-Base interactions energy: -135.451 where: short stacking energy: -72.051 Base-Backbone interact. energy: -0.004 local terms energy: -83.518540 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -147.633648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.633648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.586849 (E_RNA) where: Base-Base interactions energy: -83.197 where: short stacking energy: -60.796 Base-Backbone interact. energy: -0.498 local terms energy: -68.891945 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 4.953 (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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -169.919533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.919533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.723286 (E_RNA) where: Base-Base interactions energy: -96.799 where: short stacking energy: -61.884 Base-Backbone interact. energy: -0.284 local terms energy: -74.640711 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -18.255 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: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -115.826597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.826597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.772380 (E_RNA) where: Base-Base interactions energy: -51.359 where: short stacking energy: -32.554 Base-Backbone interact. energy: -0.173 local terms energy: -68.240461 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 3.946 (S_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: 120 Temperature: 1.350000 Total energy: -113.816181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.816181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.642126 (E_RNA) where: Base-Base interactions energy: -51.499 where: short stacking energy: -34.069 Base-Backbone interact. energy: -0.893 local terms energy: -64.250181 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -2.409 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: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -282.274826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.274826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.046190 (E_RNA) where: Base-Base interactions energy: -190.316 where: short stacking energy: -82.539 Base-Backbone interact. energy: -1.133 local terms energy: -97.597541 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 6.771 (S_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: 121 Temperature: 0.950000 Total energy: -251.016403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.016403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.854478 (E_RNA) where: Base-Base interactions energy: -162.327 where: short stacking energy: -82.042 Base-Backbone interact. energy: 0.855 local terms energy: -94.381905 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 4.838 (S_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: -248.852751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.852751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.523757 (E_RNA) where: Base-Base interactions energy: -174.599 where: short stacking energy: -67.663 Base-Backbone interact. energy: -1.304 local terms energy: -82.621214 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 9.671 (S_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: 121 Temperature: 1.050000 Total energy: -235.790976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.790976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.483479 (E_RNA) where: Base-Base interactions energy: -136.886 where: short stacking energy: -86.344 Base-Backbone interact. energy: -0.107 local terms energy: -100.491005 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -212.609500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.609500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.267814 (E_RNA) where: Base-Base interactions energy: -140.185 where: short stacking energy: -72.974 Base-Backbone interact. energy: -1.073 local terms energy: -77.009481 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 5.658 (S_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: 121 Temperature: 1.150000 Total energy: -205.105386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.105386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.634816 (E_RNA) where: Base-Base interactions energy: -127.888 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.152 local terms energy: -78.594695 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -14.810 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: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -133.384097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.384097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.178700 (E_RNA) where: Base-Base interactions energy: -69.652 where: short stacking energy: -43.923 Base-Backbone interact. energy: -0.619 local terms energy: -67.907612 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -173.970345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.970345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.388089 (E_RNA) where: Base-Base interactions energy: -101.431 where: short stacking energy: -55.567 Base-Backbone interact. energy: -0.212 local terms energy: -73.744453 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -121.521297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.521297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.135610 (E_RNA) where: Base-Base interactions energy: -61.665 where: short stacking energy: -32.542 Base-Backbone interact. energy: -0.037 local terms energy: -63.433001 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -136.578121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.578121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.091868 (E_RNA) where: Base-Base interactions energy: -86.054 where: short stacking energy: -50.384 Base-Backbone interact. energy: -0.156 local terms energy: -53.882049 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -10.255 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -260.583867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.583867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.143297 (E_RNA) where: Base-Base interactions energy: -173.177 where: short stacking energy: -88.142 Base-Backbone interact. energy: -0.507 local terms energy: -91.459785 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -274.979288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.979288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.387654 (E_RNA) where: Base-Base interactions energy: -191.182 where: short stacking energy: -78.323 Base-Backbone interact. energy: -0.826 local terms energy: -89.380139 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 6.408 (S_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: -250.766640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.766640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.228948 (E_RNA) where: Base-Base interactions energy: -178.625 where: short stacking energy: -66.323 Base-Backbone interact. energy: -0.482 local terms energy: -79.122061 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 7.462 (S_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: 122 Temperature: 1.050000 Total energy: -240.929036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.929036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.866629 (E_RNA) where: Base-Base interactions energy: -156.410 where: short stacking energy: -74.131 Base-Backbone interact. energy: -0.200 local terms energy: -86.255939 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -22.786 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: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -201.055441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.055441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.372803 (E_RNA) where: Base-Base interactions energy: -120.304 where: short stacking energy: -71.872 Base-Backbone interact. energy: -0.194 local terms energy: -83.874920 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -221.064847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.064847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.598879 (E_RNA) where: Base-Base interactions energy: -150.170 where: short stacking energy: -75.350 Base-Backbone interact. energy: -0.458 local terms energy: -72.970753 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -3.029 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -177.331950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.331950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.476662 (E_RNA) where: Base-Base interactions energy: -109.077 where: short stacking energy: -63.414 Base-Backbone interact. energy: -0.039 local terms energy: -73.360594 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -125.381589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.381589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.005515 (E_RNA) where: Base-Base interactions energy: -60.638 where: short stacking energy: -44.016 Base-Backbone interact. energy: -0.233 local terms energy: -66.134345 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -6.633 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -136.191810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.191810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.134283 (E_RNA) where: Base-Base interactions energy: -81.095 where: short stacking energy: -46.153 Base-Backbone interact. energy: -0.118 local terms energy: -58.921358 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -127.455766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.455766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.461486 (E_RNA) where: Base-Base interactions energy: -64.268 where: short stacking energy: -42.414 Base-Backbone interact. energy: -0.370 local terms energy: -63.823098 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -6.353 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -259.622555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.622555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.173410 (E_RNA) where: Base-Base interactions energy: -170.777 where: short stacking energy: -77.075 Base-Backbone interact. energy: -0.373 local terms energy: -93.023647 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. 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: -249.026162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.026162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.332575 (E_RNA) where: Base-Base interactions energy: -167.455 where: short stacking energy: -59.522 Base-Backbone interact. energy: -0.415 local terms energy: -88.462410 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -270.935351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.935351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.087495 (E_RNA) where: Base-Base interactions energy: -186.440 where: short stacking energy: -74.776 Base-Backbone interact. energy: -0.754 local terms energy: -89.893091 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -15.683 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -241.256430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.256430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.786322 (E_RNA) where: Base-Base interactions energy: -144.746 where: short stacking energy: -81.219 Base-Backbone interact. energy: -0.006 local terms energy: -98.034462 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 1.530 (S_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: 123 Temperature: 1.100000 Total energy: -200.354966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.354966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.832086 (E_RNA) where: Base-Base interactions energy: -121.551 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.187 local terms energy: -81.094122 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 2.477 (S_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: 123 Temperature: 1.150000 Total energy: -175.765824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.765824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.684290 (E_RNA) where: Base-Base interactions energy: -101.293 where: short stacking energy: -59.968 Base-Backbone interact. energy: -0.353 local terms energy: -79.038742 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -194.324570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.324570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.158880 (E_RNA) where: Base-Base interactions energy: -121.661 where: short stacking energy: -60.282 Base-Backbone interact. energy: -0.899 local terms energy: -77.599652 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 5.834 (S_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: 123 Temperature: 1.250000 Total energy: -151.364228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.364228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.124946 (E_RNA) where: Base-Base interactions energy: -90.248 where: short stacking energy: -41.754 Base-Backbone interact. energy: -0.149 local terms energy: -64.728588 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -110.752600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.752600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.624596 (E_RNA) where: Base-Base interactions energy: -45.830 where: short stacking energy: -35.172 Base-Backbone interact. energy: -0.022 local terms energy: -68.772413 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -99.761258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.761258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.362653 (E_RNA) where: Base-Base interactions energy: -46.332 where: short stacking energy: -37.168 Base-Backbone interact. energy: -0.762 local terms energy: -55.268510 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -261.260629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.260629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.765103 (E_RNA) where: Base-Base interactions energy: -184.806 where: short stacking energy: -77.181 Base-Backbone interact. energy: -1.486 local terms energy: -85.473140 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -252.429524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.429524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.487539 (E_RNA) where: Base-Base interactions energy: -160.183 where: short stacking energy: -78.646 Base-Backbone interact. energy: -0.415 local terms energy: -96.889570 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 5.058 (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: 124 Temperature: 1.000000 Total energy: -260.557440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.557440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.598488 (E_RNA) where: Base-Base interactions energy: -161.697 where: short stacking energy: -96.229 Base-Backbone interact. energy: -0.004 local terms energy: -100.897538 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -27.169 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -259.709696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.709696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.006413 (E_RNA) where: Base-Base interactions energy: -174.976 where: short stacking energy: -79.461 Base-Backbone interact. energy: -1.292 local terms energy: -89.738708 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -205.791180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.791180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.327974 (E_RNA) where: Base-Base interactions energy: -124.367 where: short stacking energy: -71.939 Base-Backbone interact. energy: -0.031 local terms energy: -83.929143 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -14.482 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: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -195.122541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.122541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.631796 (E_RNA) where: Base-Base interactions energy: -125.369 where: short stacking energy: -67.103 Base-Backbone interact. energy: -0.254 local terms energy: -76.008423 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -165.328935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.328935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.087358 (E_RNA) where: Base-Base interactions energy: -96.376 where: short stacking energy: -47.494 Base-Backbone interact. energy: -0.170 local terms energy: -74.540878 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 5.758 (S_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: 124 Temperature: 1.250000 Total energy: -193.223536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.223536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.452001 (E_RNA) where: Base-Base interactions energy: -116.525 where: short stacking energy: -57.273 Base-Backbone interact. energy: -1.230 local terms energy: -79.697257 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 4.228 (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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -117.653629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.653629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.531103 (E_RNA) where: Base-Base interactions energy: -75.606 where: short stacking energy: -32.630 Base-Backbone interact. energy: 0.335 local terms energy: -47.260258 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -104.601795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.601795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.185158 (E_RNA) where: Base-Base interactions energy: -48.217 where: short stacking energy: -38.166 Base-Backbone interact. energy: -0.051 local terms energy: -59.917242 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -275.514849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.514849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.267613 (E_RNA) where: Base-Base interactions energy: -192.600 where: short stacking energy: -78.530 Base-Backbone interact. energy: -1.050 local terms energy: -90.616686 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 8.753 (S_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: 125 Temperature: 0.950000 Total energy: -255.190091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.190091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.746578 (E_RNA) where: Base-Base interactions energy: -166.167 where: short stacking energy: -83.885 Base-Backbone interact. energy: 0.649 local terms energy: -95.228792 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -228.997878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.997878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.139110 (E_RNA) where: Base-Base interactions energy: -143.004 where: short stacking energy: -87.287 Base-Backbone interact. energy: -0.283 local terms energy: -86.851583 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -21.545 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -244.851158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.851158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.109848 (E_RNA) where: Base-Base interactions energy: -165.870 where: short stacking energy: -69.609 Base-Backbone interact. energy: -0.151 local terms energy: -85.088926 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 6.259 (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: 125 Temperature: 1.100000 Total energy: -198.584243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.584243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.080091 (E_RNA) where: Base-Base interactions energy: -122.047 where: short stacking energy: -63.753 Base-Backbone interact. energy: -0.187 local terms energy: -79.845446 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 3.496 (S_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: -182.114690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.114690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.417384 (E_RNA) where: Base-Base interactions energy: -114.577 where: short stacking energy: -65.674 Base-Backbone interact. energy: -0.041 local terms energy: -70.798564 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -162.091126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.091126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.042687 (E_RNA) where: Base-Base interactions energy: -99.878 where: short stacking energy: -31.643 Base-Backbone interact. energy: -0.866 local terms energy: -66.298514 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -3.258 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. 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: -137.436606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.436606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.075686 (E_RNA) where: Base-Base interactions energy: -74.196 where: short stacking energy: -34.139 Base-Backbone interact. energy: 0.679 local terms energy: -70.558352 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -176.619980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.619980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.839997 (E_RNA) where: Base-Base interactions energy: -112.678 where: short stacking energy: -50.472 Base-Backbone interact. energy: -0.458 local terms energy: -73.703719 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 10.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -103.941292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.941292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.846590 (E_RNA) where: Base-Base interactions energy: -52.068 where: short stacking energy: -33.469 Base-Backbone interact. energy: 0.821 local terms energy: -54.599247 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -2.298 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: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -268.048679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.048679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.109818 (E_RNA) where: Base-Base interactions energy: -188.826 where: short stacking energy: -79.100 Base-Backbone interact. energy: -0.464 local terms energy: -87.819687 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 9.061 (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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -262.515270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.515270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.184816 (E_RNA) where: Base-Base interactions energy: -175.754 where: short stacking energy: -94.785 Base-Backbone interact. energy: -0.328 local terms energy: -95.102610 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 8.670 (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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -274.723861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.723861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.725411 (E_RNA) where: Base-Base interactions energy: -183.573 where: short stacking energy: -82.420 Base-Backbone interact. energy: -0.032 local terms energy: -97.120951 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -242.258325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.258325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.312961 (E_RNA) where: Base-Base interactions energy: -150.858 where: short stacking energy: -95.031 Base-Backbone interact. energy: -0.281 local terms energy: -94.174183 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -195.418987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.418987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.596835 (E_RNA) where: Base-Base interactions energy: -122.102 where: short stacking energy: -58.249 Base-Backbone interact. energy: -0.248 local terms energy: -74.246675 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -217.700873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.700873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.343829 (E_RNA) where: Base-Base interactions energy: -131.736 where: short stacking energy: -76.893 Base-Backbone interact. energy: 1.653 local terms energy: -90.260562 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 2.643 (S_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: 126 Temperature: 1.200000 Total energy: -190.655233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.655233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.493988 (E_RNA) where: Base-Base interactions energy: -123.934 where: short stacking energy: -37.119 Base-Backbone interact. energy: -0.620 local terms energy: -71.940129 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -141.785163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.785163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.167959 (E_RNA) where: Base-Base interactions energy: -81.278 where: short stacking energy: -47.963 Base-Backbone interact. energy: -1.419 local terms energy: -60.470675 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -140.547028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.547028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.675738 (E_RNA) where: Base-Base interactions energy: -89.171 where: short stacking energy: -48.626 Base-Backbone interact. energy: -0.481 local terms energy: -56.023502 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -7.271 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 5.129 (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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -102.257306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.257306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.043910 (E_RNA) where: Base-Base interactions energy: -53.990 where: short stacking energy: -37.244 Base-Backbone interact. energy: -0.711 local terms energy: -53.342985 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -6.097 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -263.214327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.214327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.891509 (E_RNA) where: Base-Base interactions energy: -184.179 where: short stacking energy: -73.237 Base-Backbone interact. energy: -0.971 local terms energy: -89.741420 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 11.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -269.962174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.962174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.875474 (E_RNA) where: Base-Base interactions energy: -180.492 where: short stacking energy: -77.823 Base-Backbone interact. energy: -0.351 local terms energy: -96.032397 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -251.653845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.653845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.774739 (E_RNA) where: Base-Base interactions energy: -177.400 where: short stacking energy: -72.784 Base-Backbone interact. energy: -0.183 local terms energy: -80.191891 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -198.623353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.623353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.266401 (E_RNA) where: Base-Base interactions energy: -112.100 where: short stacking energy: -56.248 Base-Backbone interact. energy: -0.116 local terms energy: -89.050457 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -235.835558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.835558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.626612 (E_RNA) where: Base-Base interactions energy: -146.816 where: short stacking energy: -99.016 Base-Backbone interact. energy: -0.106 local terms energy: -92.704761 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 3.791 (S_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: 127 Temperature: 1.150000 Total energy: -181.748203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.748203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.084562 (E_RNA) where: Base-Base interactions energy: -108.580 where: short stacking energy: -65.485 Base-Backbone interact. energy: -0.234 local terms energy: -79.271222 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 6.336 (S_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: 127 Temperature: 1.200000 Total energy: -212.013732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.013732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.241089 (E_RNA) where: Base-Base interactions energy: -131.123 where: short stacking energy: -65.174 Base-Backbone interact. energy: -0.180 local terms energy: -83.938165 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 3.227 (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: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -166.438026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.438026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.864885 (E_RNA) where: Base-Base interactions energy: -98.849 where: short stacking energy: -55.037 Base-Backbone interact. energy: -0.621 local terms energy: -70.394757 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -1.943 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -112.890724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.890724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.152262 (E_RNA) where: Base-Base interactions energy: -53.825 where: short stacking energy: -42.006 Base-Backbone interact. energy: -0.113 local terms energy: -66.214265 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -11.593 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 7.262 (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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -96.482529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.482529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.879749 (E_RNA) where: Base-Base interactions energy: -42.157 where: short stacking energy: -30.777 Base-Backbone interact. energy: -0.280 local terms energy: -58.442742 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 4.397 (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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -267.470169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.470169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.952093 (E_RNA) where: Base-Base interactions energy: -182.701 where: short stacking energy: -83.184 Base-Backbone interact. energy: -0.087 local terms energy: -91.163939 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -268.099262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.099262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.133922 (E_RNA) where: Base-Base interactions energy: -194.079 where: short stacking energy: -74.812 Base-Backbone interact. energy: 1.904 local terms energy: -91.958764 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 16.035 (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: 128 Temperature: 1.000000 Total energy: -251.828312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.828312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.424666 (E_RNA) where: Base-Base interactions energy: -173.182 where: short stacking energy: -80.740 Base-Backbone interact. energy: -0.746 local terms energy: -83.496518 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -203.734595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.734595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.771649 (E_RNA) where: Base-Base interactions energy: -122.477 where: short stacking energy: -65.217 Base-Backbone interact. energy: -0.146 local terms energy: -82.148243 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 1.037 (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: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -238.469398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.469398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.730674 (E_RNA) where: Base-Base interactions energy: -146.768 where: short stacking energy: -92.559 Base-Backbone interact. energy: -0.001 local terms energy: -92.961663 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -188.254117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.254117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.154094 (E_RNA) where: Base-Base interactions energy: -117.031 where: short stacking energy: -62.591 Base-Backbone interact. energy: -1.234 local terms energy: -74.888897 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -155.911946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.911946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.501560 (E_RNA) where: Base-Base interactions energy: -90.459 where: short stacking energy: -45.089 Base-Backbone interact. energy: -0.151 local terms energy: -69.891881 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -172.316804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.316804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.135990 (E_RNA) where: Base-Base interactions energy: -104.015 where: short stacking energy: -52.427 Base-Backbone interact. energy: -0.189 local terms energy: -71.932331 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -109.800516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.800516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.011739 (E_RNA) where: Base-Base interactions energy: -49.942 where: short stacking energy: -30.349 Base-Backbone interact. energy: 0.311 local terms energy: -62.380119 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -107.355986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.355986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.293803 (E_RNA) where: Base-Base interactions energy: -47.621 where: short stacking energy: -31.682 Base-Backbone interact. energy: -0.334 local terms energy: -65.338418 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 5.938 (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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -264.873906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.873906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.024326 (E_RNA) where: Base-Base interactions energy: -182.863 where: short stacking energy: -83.478 Base-Backbone interact. energy: -0.810 local terms energy: -87.351353 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -258.465322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.465322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.418093 (E_RNA) where: Base-Base interactions energy: -171.604 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.724 local terms energy: -92.090396 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 5.953 (S_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: 129 Temperature: 1.000000 Total energy: -259.570694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.570694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.255760 (E_RNA) where: Base-Base interactions energy: -191.170 where: short stacking energy: -83.636 Base-Backbone interact. energy: 0.861 local terms energy: -82.947211 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 13.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -244.271898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.271898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.109278 (E_RNA) where: Base-Base interactions energy: -150.177 where: short stacking energy: -89.804 Base-Backbone interact. energy: -0.067 local terms energy: -97.864611 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 3.837 (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: 129 Temperature: 1.100000 Total energy: -184.895688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.895688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.791272 (E_RNA) where: Base-Base interactions energy: -124.669 where: short stacking energy: -67.974 Base-Backbone interact. energy: 1.907 local terms energy: -67.029352 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -1.243 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -188.540123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.540123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.109038 (E_RNA) where: Base-Base interactions energy: -113.534 where: short stacking energy: -64.496 Base-Backbone interact. energy: -0.161 local terms energy: -79.413278 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -12.455 Dist. restrs. and SS energy: 4.569 (S_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: 129 Temperature: 1.200000 Total energy: -180.227685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.227685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.197477 (E_RNA) where: Base-Base interactions energy: -110.300 where: short stacking energy: -53.424 Base-Backbone interact. energy: -0.291 local terms energy: -72.605924 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 2.970 (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: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -132.258834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.258834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.422877 (E_RNA) where: Base-Base interactions energy: -63.301 where: short stacking energy: -47.820 Base-Backbone interact. energy: -0.082 local terms energy: -75.039582 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 6.164 (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: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -137.775403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.652183 (E_RNA) where: Base-Base interactions energy: -71.235 where: short stacking energy: -45.461 Base-Backbone interact. energy: -1.439 local terms energy: -67.978096 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -114.463761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.463761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.927901 (E_RNA) where: Base-Base interactions energy: -62.724 where: short stacking energy: -36.134 Base-Backbone interact. energy: -0.648 local terms energy: -53.555710 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: 0.999 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -263.098970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.098970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.687736 (E_RNA) where: Base-Base interactions energy: -185.960 where: short stacking energy: -89.579 Base-Backbone interact. energy: 0.167 local terms energy: -83.894788 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 6.589 (S_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: 130 Temperature: 0.950000 Total energy: -265.201077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.201077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.569472 (E_RNA) where: Base-Base interactions energy: -182.273 where: short stacking energy: -85.568 Base-Backbone interact. energy: 0.434 local terms energy: -88.730464 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -251.846300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.846300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.416866 (E_RNA) where: Base-Base interactions energy: -154.354 where: short stacking energy: -98.582 Base-Backbone interact. energy: -0.007 local terms energy: -100.056243 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -28.838 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: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -242.760322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.760322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.106721 (E_RNA) where: Base-Base interactions energy: -178.701 where: short stacking energy: -65.933 Base-Backbone interact. energy: 1.347 local terms energy: -73.752841 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -217.865308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.865308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.996160 (E_RNA) where: Base-Base interactions energy: -141.607 where: short stacking energy: -75.321 Base-Backbone interact. energy: -0.731 local terms energy: -80.658844 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -178.523828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.523828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.001362 (E_RNA) where: Base-Base interactions energy: -107.343 where: short stacking energy: -42.543 Base-Backbone interact. energy: 0.456 local terms energy: -76.115145 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 4.478 (S_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: 130 Temperature: 1.200000 Total energy: -177.214295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.214295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.589346 (E_RNA) where: Base-Base interactions energy: -106.884 where: short stacking energy: -54.575 Base-Backbone interact. energy: -0.507 local terms energy: -71.198766 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -4.969 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -166.578500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.578500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.513416 (E_RNA) where: Base-Base interactions energy: -98.271 where: short stacking energy: -46.344 Base-Backbone interact. energy: -0.385 local terms energy: -69.857197 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -5.597 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: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -140.864251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.864251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.012001 (E_RNA) where: Base-Base interactions energy: -77.936 where: short stacking energy: -53.277 Base-Backbone interact. energy: -0.277 local terms energy: -67.799575 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -2.435 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -125.577800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.577800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.555927 (E_RNA) where: Base-Base interactions energy: -59.207 where: short stacking energy: -44.129 Base-Backbone interact. energy: -0.379 local terms energy: -69.969477 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -255.788719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.788719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.548566 (E_RNA) where: Base-Base interactions energy: -179.015 where: short stacking energy: -85.503 Base-Backbone interact. energy: -1.109 local terms energy: -80.424733 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -261.460974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.460974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.860349 (E_RNA) where: Base-Base interactions energy: -157.625 where: short stacking energy: -109.353 Base-Backbone interact. energy: 0.923 local terms energy: -108.158311 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -266.512976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.512976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.767407 (E_RNA) where: Base-Base interactions energy: -174.252 where: short stacking energy: -83.856 Base-Backbone interact. energy: -0.886 local terms energy: -97.629396 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -241.090066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.090066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.281113 (E_RNA) where: Base-Base interactions energy: -156.051 where: short stacking energy: -86.437 Base-Backbone interact. energy: -0.086 local terms energy: -91.143405 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -253.819255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.819255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.609529 (E_RNA) where: Base-Base interactions energy: -179.493 where: short stacking energy: -68.619 Base-Backbone interact. energy: 0.271 local terms energy: -86.387630 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 11.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -204.824016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.824016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.064600 (E_RNA) where: Base-Base interactions energy: -126.041 where: short stacking energy: -73.914 Base-Backbone interact. energy: -0.872 local terms energy: -81.151365 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -143.642665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.642665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.145840 (E_RNA) where: Base-Base interactions energy: -71.639 where: short stacking energy: -38.231 Base-Backbone interact. energy: -0.434 local terms energy: -73.072425 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -10.604 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -186.414105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.414105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.223629 (E_RNA) where: Base-Base interactions energy: -113.045 where: short stacking energy: -45.251 Base-Backbone interact. energy: -0.133 local terms energy: -76.045753 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -6.601 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: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -118.361923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.361923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.303709 (E_RNA) where: Base-Base interactions energy: -63.858 where: short stacking energy: -42.829 Base-Backbone interact. energy: -0.261 local terms energy: -57.184879 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 2.942 (S_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: 131 Temperature: 1.350000 Total energy: -128.438727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.438727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.135683 (E_RNA) where: Base-Base interactions energy: -71.529 where: short stacking energy: -35.613 Base-Backbone interact. energy: -0.382 local terms energy: -59.224145 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -263.174412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.174412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.763241 (E_RNA) where: Base-Base interactions energy: -168.398 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.066 local terms energy: -97.299371 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -29.451 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -261.416500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.416500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.036983 (E_RNA) where: Base-Base interactions energy: -172.153 where: short stacking energy: -86.635 Base-Backbone interact. energy: -1.025 local terms energy: -92.858176 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 4.620 (S_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: 132 Temperature: 1.000000 Total energy: -255.165888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.165888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.953802 (E_RNA) where: Base-Base interactions energy: -173.795 where: short stacking energy: -80.011 Base-Backbone interact. energy: -0.172 local terms energy: -86.987481 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -245.637547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.637547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.910213 (E_RNA) where: Base-Base interactions energy: -162.855 where: short stacking energy: -91.960 Base-Backbone interact. energy: 1.335 local terms energy: -91.390352 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 7.273 (S_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: 132 Temperature: 1.100000 Total energy: -208.557837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.557837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.248883 (E_RNA) where: Base-Base interactions energy: -121.188 where: short stacking energy: -77.657 Base-Backbone interact. energy: -0.024 local terms energy: -91.036583 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 3.691 (S_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: 132 Temperature: 1.150000 Total energy: -226.797566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.797566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.571867 (E_RNA) where: Base-Base interactions energy: -172.561 where: short stacking energy: -75.171 Base-Backbone interact. energy: -1.890 local terms energy: -62.120839 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 9.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -188.587912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.587912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.893861 (E_RNA) where: Base-Base interactions energy: -112.527 where: short stacking energy: -59.685 Base-Backbone interact. energy: -0.151 local terms energy: -82.215587 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -140.819519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.819519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.177739 (E_RNA) where: Base-Base interactions energy: -69.028 where: short stacking energy: -52.521 Base-Backbone interact. energy: 0.371 local terms energy: -75.520725 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -118.857965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.857965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.664265 (E_RNA) where: Base-Base interactions energy: -57.085 where: short stacking energy: -36.400 Base-Backbone interact. energy: -1.067 local terms energy: -63.512667 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 2.806 (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: 132 Temperature: 1.350000 Total energy: -123.005807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.005807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.633082 (E_RNA) where: Base-Base interactions energy: -62.771 where: short stacking energy: -51.166 Base-Backbone interact. energy: -0.999 local terms energy: -62.862972 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -10.473 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 3.627 (S_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: 133 Temperature: 0.900000 Total energy: -263.620494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.620494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.620479 (E_RNA) where: Base-Base interactions energy: -154.982 where: short stacking energy: -99.694 Base-Backbone interact. energy: -0.004 local terms energy: -110.634251 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -31.167 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -246.793683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.793683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.436073 (E_RNA) where: Base-Base interactions energy: -167.218 where: short stacking energy: -73.751 Base-Backbone interact. energy: -0.253 local terms energy: -83.965269 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -252.976105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.976105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.033668 (E_RNA) where: Base-Base interactions energy: -180.973 where: short stacking energy: -77.615 Base-Backbone interact. energy: -1.521 local terms energy: -75.539484 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -245.364308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.364308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.264680 (E_RNA) where: Base-Base interactions energy: -156.098 where: short stacking energy: -86.212 Base-Backbone interact. energy: -0.621 local terms energy: -96.545813 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 7.900 (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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -215.848695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.848695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.214882 (E_RNA) where: Base-Base interactions energy: -128.747 where: short stacking energy: -79.772 Base-Backbone interact. energy: 2.516 local terms energy: -90.984656 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -22.438 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: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -229.948467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.948467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.803744 (E_RNA) where: Base-Base interactions energy: -159.355 where: short stacking energy: -53.822 Base-Backbone interact. energy: -1.253 local terms energy: -75.196079 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -184.668104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.668104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.608086 (E_RNA) where: Base-Base interactions energy: -118.880 where: short stacking energy: -61.966 Base-Backbone interact. energy: -0.147 local terms energy: -66.580761 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -116.697769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.697769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.727532 (E_RNA) where: Base-Base interactions energy: -64.415 where: short stacking energy: -36.209 Base-Backbone interact. energy: -0.406 local terms energy: -55.906248 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -117.585414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.585414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.388171 (E_RNA) where: Base-Base interactions energy: -54.830 where: short stacking energy: -53.239 Base-Backbone interact. energy: -0.176 local terms energy: -67.381369 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 4.803 (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: 133 Temperature: 1.350000 Total energy: -107.260895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.260895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.356791 (E_RNA) where: Base-Base interactions energy: -52.720 where: short stacking energy: -38.976 Base-Backbone interact. energy: -0.134 local terms energy: -57.502231 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -256.286673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.286673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.788843 (E_RNA) where: Base-Base interactions energy: -168.571 where: short stacking energy: -77.633 Base-Backbone interact. energy: 0.798 local terms energy: -90.016050 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -14.956 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: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -248.222635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.222635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.831289 (E_RNA) where: Base-Base interactions energy: -147.061 where: short stacking energy: -86.535 Base-Backbone interact. energy: -0.748 local terms energy: -102.021995 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -230.757902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.757902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.635725 (E_RNA) where: Base-Base interactions energy: -150.030 where: short stacking energy: -69.976 Base-Backbone interact. energy: -0.187 local terms energy: -86.419033 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -236.549112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.549112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.775279 (E_RNA) where: Base-Base interactions energy: -149.882 where: short stacking energy: -86.000 Base-Backbone interact. energy: 0.235 local terms energy: -96.128137 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 9.226 (S_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: 134 Temperature: 1.100000 Total energy: -213.587191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.587191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.833635 (E_RNA) where: Base-Base interactions energy: -145.107 where: short stacking energy: -55.656 Base-Backbone interact. energy: -1.603 local terms energy: -74.123707 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -192.685864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.685864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.349463 (E_RNA) where: Base-Base interactions energy: -126.934 where: short stacking energy: -61.266 Base-Backbone interact. energy: -0.394 local terms energy: -73.021169 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 7.664 (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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -186.197279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.197279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.843565 (E_RNA) where: Base-Base interactions energy: -117.384 where: short stacking energy: -59.065 Base-Backbone interact. energy: -0.290 local terms energy: -73.168770 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -138.347045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.347045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.215084 (E_RNA) where: Base-Base interactions energy: -72.015 where: short stacking energy: -42.568 Base-Backbone interact. energy: -0.151 local terms energy: -69.048285 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -138.413105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.413105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.617170 (E_RNA) where: Base-Base interactions energy: -75.322 where: short stacking energy: -55.366 Base-Backbone interact. energy: -0.096 local terms energy: -64.199649 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -100.918651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.918651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.840992 (E_RNA) where: Base-Base interactions energy: -45.291 where: short stacking energy: -38.558 Base-Backbone interact. energy: -0.203 local terms energy: -63.347296 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 7.922 (S_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: 135 Temperature: 0.900000 Total energy: -272.236282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.236282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.706442 (E_RNA) where: Base-Base interactions energy: -176.364 where: short stacking energy: -85.585 Base-Backbone interact. energy: -0.300 local terms energy: -98.041674 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -246.787518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.787518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.188769 (E_RNA) where: Base-Base interactions energy: -145.702 where: short stacking energy: -86.243 Base-Backbone interact. energy: -0.096 local terms energy: -103.390862 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -228.354782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.354782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.501488 (E_RNA) where: Base-Base interactions energy: -143.303 where: short stacking energy: -80.147 Base-Backbone interact. energy: -0.372 local terms energy: -88.826297 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -224.092918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.092918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.541708 (E_RNA) where: Base-Base interactions energy: -150.342 where: short stacking energy: -75.021 Base-Backbone interact. energy: 0.249 local terms energy: -80.448507 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 6.449 (S_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: 135 Temperature: 1.100000 Total energy: -201.627058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.627058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.121328 (E_RNA) where: Base-Base interactions energy: -129.991 where: short stacking energy: -53.254 Base-Backbone interact. energy: 0.891 local terms energy: -77.021518 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -199.461179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.461179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.739030 (E_RNA) where: Base-Base interactions energy: -126.149 where: short stacking energy: -58.871 Base-Backbone interact. energy: -0.163 local terms energy: -82.427309 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 9.278 (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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -191.509129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.509129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.151396 (E_RNA) where: Base-Base interactions energy: -116.272 where: short stacking energy: -58.465 Base-Backbone interact. energy: -0.084 local terms energy: -82.795901 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -151.160213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.160213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.314644 (E_RNA) where: Base-Base interactions energy: -91.699 where: short stacking energy: -53.380 Base-Backbone interact. energy: -0.381 local terms energy: -66.234141 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 7.154 (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: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -128.830167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.830167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.052893 (E_RNA) where: Base-Base interactions energy: -58.996 where: short stacking energy: -44.513 Base-Backbone interact. energy: -0.114 local terms energy: -75.943555 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -112.093165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.093165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.861333 (E_RNA) where: Base-Base interactions energy: -59.733 where: short stacking energy: -43.917 Base-Backbone interact. energy: -0.513 local terms energy: -59.614903 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -8.694 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 7.768 (S_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: 136 Temperature: 0.900000 Total energy: -266.707230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.707230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.847282 (E_RNA) where: Base-Base interactions energy: -175.681 where: short stacking energy: -88.976 Base-Backbone interact. energy: -0.332 local terms energy: -93.834471 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 3.140 (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: 136 Temperature: 0.950000 Total energy: -251.542128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.542128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.871677 (E_RNA) where: Base-Base interactions energy: -155.770 where: short stacking energy: -85.890 Base-Backbone interact. energy: -0.236 local terms energy: -98.865290 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 3.330 (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: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -249.174142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.174142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.819503 (E_RNA) where: Base-Base interactions energy: -157.923 where: short stacking energy: -85.746 Base-Backbone interact. energy: -0.034 local terms energy: -95.862245 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -215.878492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.878492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.816919 (E_RNA) where: Base-Base interactions energy: -127.605 where: short stacking energy: -63.639 Base-Backbone interact. energy: -0.096 local terms energy: -90.116330 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -9.935 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: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -215.654074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.654074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.906079 (E_RNA) where: Base-Base interactions energy: -138.612 where: short stacking energy: -70.197 Base-Backbone interact. energy: -0.113 local terms energy: -82.181020 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 5.252 (S_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: 136 Temperature: 1.150000 Total energy: -185.262003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.262003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.317315 (E_RNA) where: Base-Base interactions energy: -113.600 where: short stacking energy: -60.398 Base-Backbone interact. energy: -0.731 local terms energy: -79.986741 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 9.055 (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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -153.373037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.373037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.398999 (E_RNA) where: Base-Base interactions energy: -102.694 where: short stacking energy: -52.016 Base-Backbone interact. energy: -0.503 local terms energy: -55.202010 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -10.971 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 5.026 (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: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -169.922246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.922246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.617899 (E_RNA) where: Base-Base interactions energy: -93.961 where: short stacking energy: -45.531 Base-Backbone interact. energy: -0.819 local terms energy: -77.838514 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -115.188085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.188085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.280411 (E_RNA) where: Base-Base interactions energy: -73.813 where: short stacking energy: -21.503 Base-Backbone interact. energy: 1.963 local terms energy: -51.431212 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: 3.286 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -108.644866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.644866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.250004 (E_RNA) where: Base-Base interactions energy: -52.572 where: short stacking energy: -27.134 Base-Backbone interact. energy: -0.312 local terms energy: -59.366137 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 3.605 (S_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: 137 Temperature: 0.900000 Total energy: -268.949850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.949850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.362008 (E_RNA) where: Base-Base interactions energy: -183.797 where: short stacking energy: -78.225 Base-Backbone interact. energy: -2.362 local terms energy: -86.202853 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -245.926154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.926154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.653629 (E_RNA) where: Base-Base interactions energy: -156.702 where: short stacking energy: -88.748 Base-Backbone interact. energy: -0.353 local terms energy: -97.598567 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 8.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -241.083058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.083058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.352086 (E_RNA) where: Base-Base interactions energy: -149.272 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.210 local terms energy: -93.870411 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -223.195465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.195465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.849979 (E_RNA) where: Base-Base interactions energy: -144.991 where: short stacking energy: -80.075 Base-Backbone interact. energy: -0.266 local terms energy: -84.592742 where: bonds (distance) C4'-P energy: -9.295 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 6.655 (S_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: -194.519056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.519056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.340689 (E_RNA) where: Base-Base interactions energy: -115.387 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.098 local terms energy: -83.855817 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 4.822 (S_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: 137 Temperature: 1.150000 Total energy: -182.015756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.015756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.360705 (E_RNA) where: Base-Base interactions energy: -106.239 where: short stacking energy: -57.933 Base-Backbone interact. energy: -0.208 local terms energy: -79.913744 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -164.291690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.291690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.478058 (E_RNA) where: Base-Base interactions energy: -98.021 where: short stacking energy: -41.865 Base-Backbone interact. energy: 3.029 local terms energy: -72.485667 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -167.874958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.874958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.053225 (E_RNA) where: Base-Base interactions energy: -104.298 where: short stacking energy: -55.516 Base-Backbone interact. energy: -0.541 local terms energy: -68.214015 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -122.104775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.104775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.792762 (E_RNA) where: Base-Base interactions energy: -64.222 where: short stacking energy: -37.604 Base-Backbone interact. energy: -0.886 local terms energy: -61.684507 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -128.294388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.294388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.285533 (E_RNA) where: Base-Base interactions energy: -63.643 where: short stacking energy: -44.464 Base-Backbone interact. energy: -0.190 local terms energy: -69.452462 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 4.991 (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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -263.236499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.236499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.559782 (E_RNA) where: Base-Base interactions energy: -174.426 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.652 local terms energy: -92.482580 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -247.435786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.435786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.281824 (E_RNA) where: Base-Base interactions energy: -151.419 where: short stacking energy: -79.265 Base-Backbone interact. energy: 0.525 local terms energy: -101.387302 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -238.696614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.696614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.862388 (E_RNA) where: Base-Base interactions energy: -153.720 where: short stacking energy: -81.389 Base-Backbone interact. energy: -0.195 local terms energy: -88.947766 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -230.983755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.983755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.326483 (E_RNA) where: Base-Base interactions energy: -144.046 where: short stacking energy: -87.825 Base-Backbone interact. energy: -0.016 local terms energy: -89.264249 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -22.116 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -202.456857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.456857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.983777 (E_RNA) where: Base-Base interactions energy: -129.368 where: short stacking energy: -67.465 Base-Backbone interact. energy: 1.161 local terms energy: -76.776858 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 2.527 (S_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: 138 Temperature: 1.150000 Total energy: -204.724800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.724800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.033912 (E_RNA) where: Base-Base interactions energy: -132.529 where: short stacking energy: -80.499 Base-Backbone interact. energy: -0.154 local terms energy: -77.350527 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -147.109942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.109942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.084755 (E_RNA) where: Base-Base interactions energy: -92.386 where: short stacking energy: -57.938 Base-Backbone interact. energy: -0.033 local terms energy: -62.666002 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -3.725 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -182.876130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.876130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.690746 (E_RNA) where: Base-Base interactions energy: -105.747 where: short stacking energy: -47.546 Base-Backbone interact. energy: -0.716 local terms energy: -79.227883 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -114.376323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.376323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.651919 (E_RNA) where: Base-Base interactions energy: -56.598 where: short stacking energy: -28.944 Base-Backbone interact. energy: -0.279 local terms energy: -59.775456 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -102.111020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.111020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.994014 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -39.161 Base-Backbone interact. energy: -0.470 local terms energy: -61.556858 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 4.883 (S_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: 139 Temperature: 0.900000 Total energy: -270.684383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.684383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.740885 (E_RNA) where: Base-Base interactions energy: -175.782 where: short stacking energy: -89.515 Base-Backbone interact. energy: -0.066 local terms energy: -98.893291 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 4.057 (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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -252.933298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.933298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.424436 (E_RNA) where: Base-Base interactions energy: -179.202 where: short stacking energy: -85.954 Base-Backbone interact. energy: -0.348 local terms energy: -79.874458 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -234.003968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.003968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.658839 (E_RNA) where: Base-Base interactions energy: -149.852 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.536 local terms energy: -88.270216 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 4.655 (S_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: 139 Temperature: 1.050000 Total energy: -239.710899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.710899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.205133 (E_RNA) where: Base-Base interactions energy: -149.895 where: short stacking energy: -95.274 Base-Backbone interact. energy: -0.148 local terms energy: -93.161644 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 3.494 (S_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: 139 Temperature: 1.100000 Total energy: -203.733805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.733805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.124025 (E_RNA) where: Base-Base interactions energy: -129.037 where: short stacking energy: -65.657 Base-Backbone interact. energy: -0.195 local terms energy: -79.891288 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 5.390 (S_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: 139 Temperature: 1.150000 Total energy: -213.241394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.241394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.112720 (E_RNA) where: Base-Base interactions energy: -128.839 where: short stacking energy: -76.716 Base-Backbone interact. energy: -0.006 local terms energy: -87.267583 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -170.526064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.526064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.462086 (E_RNA) where: Base-Base interactions energy: -103.241 where: short stacking energy: -56.511 Base-Backbone interact. energy: -0.266 local terms energy: -73.954629 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -179.952682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.952682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.519059 (E_RNA) where: Base-Base interactions energy: -116.244 where: short stacking energy: -58.002 Base-Backbone interact. energy: 0.771 local terms energy: -66.046440 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -134.129200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.129200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.293200 (E_RNA) where: Base-Base interactions energy: -67.257 where: short stacking energy: -47.042 Base-Backbone interact. energy: -0.155 local terms energy: -69.881767 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -105.896337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.896337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.227612 (E_RNA) where: Base-Base interactions energy: -42.258 where: short stacking energy: -29.505 Base-Backbone interact. energy: -0.428 local terms energy: -67.542025 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -264.802364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.802364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.678887 (E_RNA) where: Base-Base interactions energy: -171.289 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.069 local terms energy: -98.320090 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 4.877 (S_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: 140 Temperature: 0.950000 Total energy: -260.369385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.369385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.009660 (E_RNA) where: Base-Base interactions energy: -170.294 where: short stacking energy: -89.468 Base-Backbone interact. energy: -0.392 local terms energy: -94.323212 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -232.296701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.296701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.420616 (E_RNA) where: Base-Base interactions energy: -132.925 where: short stacking energy: -78.131 Base-Backbone interact. energy: -0.226 local terms energy: -101.269291 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -27.264 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -239.339019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.339019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.187690 (E_RNA) where: Base-Base interactions energy: -165.068 where: short stacking energy: -76.010 Base-Backbone interact. energy: -0.140 local terms energy: -81.979325 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -209.471061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.471061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.129584 (E_RNA) where: Base-Base interactions energy: -124.987 where: short stacking energy: -74.020 Base-Backbone interact. energy: -0.075 local terms energy: -89.068314 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -169.859161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.859161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.505793 (E_RNA) where: Base-Base interactions energy: -104.401 where: short stacking energy: -39.818 Base-Backbone interact. energy: -1.148 local terms energy: -67.956634 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -182.379554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.379554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.389264 (E_RNA) where: Base-Base interactions energy: -118.654 where: short stacking energy: -54.566 Base-Backbone interact. energy: 1.130 local terms energy: -71.865175 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 7.010 (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: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -126.123063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.123063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.543408 (E_RNA) where: Base-Base interactions energy: -71.422 where: short stacking energy: -41.389 Base-Backbone interact. energy: -0.489 local terms energy: -62.631973 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 8.420 (S_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: 140 Temperature: 1.300000 Total energy: -122.997297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.997297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.353663 (E_RNA) where: Base-Base interactions energy: -55.403 where: short stacking energy: -43.410 Base-Backbone interact. energy: 0.186 local terms energy: -70.136357 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -6.678 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: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -101.330088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.330088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.594474 (E_RNA) where: Base-Base interactions energy: -39.549 where: short stacking energy: -25.117 Base-Backbone interact. energy: -1.537 local terms energy: -65.508269 where: bonds (distance) C4'-P energy: -8.204 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -257.893438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.893438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.884335 (E_RNA) where: Base-Base interactions energy: -171.394 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.084 local terms energy: -93.406259 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 6.991 (S_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: 141 Temperature: 0.950000 Total energy: -267.048855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.048855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.696349 (E_RNA) where: Base-Base interactions energy: -196.665 where: short stacking energy: -77.558 Base-Backbone interact. energy: -0.465 local terms energy: -78.565522 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -256.289918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.289918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.889977 (E_RNA) where: Base-Base interactions energy: -157.013 where: short stacking energy: -95.645 Base-Backbone interact. energy: 0.225 local terms energy: -102.102299 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -229.739735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.739735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.164651 (E_RNA) where: Base-Base interactions energy: -148.765 where: short stacking energy: -77.474 Base-Backbone interact. energy: -0.135 local terms energy: -86.265345 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 5.425 (S_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: 141 Temperature: 1.100000 Total energy: -215.413296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.413296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.453583 (E_RNA) where: Base-Base interactions energy: -137.990 where: short stacking energy: -74.142 Base-Backbone interact. energy: 0.755 local terms energy: -81.218138 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: 3.040 (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: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -184.186023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.186023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.894411 (E_RNA) where: Base-Base interactions energy: -118.047 where: short stacking energy: -54.731 Base-Backbone interact. energy: -0.823 local terms energy: -69.024294 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -173.358934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.358934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.689842 (E_RNA) where: Base-Base interactions energy: -105.153 where: short stacking energy: -56.172 Base-Backbone interact. energy: -0.108 local terms energy: -71.429620 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -13.932 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -154.960929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.960929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.837139 (E_RNA) where: Base-Base interactions energy: -77.450 where: short stacking energy: -67.734 Base-Backbone interact. energy: -0.109 local terms energy: -78.278120 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -97.829933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.829933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.542059 (E_RNA) where: Base-Base interactions energy: -47.726 where: short stacking energy: -27.137 Base-Backbone interact. energy: 0.614 local terms energy: -51.430253 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -8.010 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: 1.645 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -121.972959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.972959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.481382 (E_RNA) where: Base-Base interactions energy: -63.499 where: short stacking energy: -43.220 Base-Backbone interact. energy: -0.637 local terms energy: -60.345067 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -276.061090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.061090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.818094 (E_RNA) where: Base-Base interactions energy: -191.912 where: short stacking energy: -80.011 Base-Backbone interact. energy: -0.652 local terms energy: -91.253252 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -253.366090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.366090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.130643 (E_RNA) where: Base-Base interactions energy: -169.730 where: short stacking energy: -85.600 Base-Backbone interact. energy: -0.189 local terms energy: -93.211024 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 9.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -241.164392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.164392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.463972 (E_RNA) where: Base-Base interactions energy: -150.192 where: short stacking energy: -97.535 Base-Backbone interact. energy: -0.297 local terms energy: -92.975370 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -221.360745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.360745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.295527 (E_RNA) where: Base-Base interactions energy: -139.262 where: short stacking energy: -80.664 Base-Backbone interact. energy: -1.278 local terms energy: -86.755459 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 5.935 (S_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: 142 Temperature: 1.100000 Total energy: -244.236589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.236589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.174340 (E_RNA) where: Base-Base interactions energy: -157.049 where: short stacking energy: -87.438 Base-Backbone interact. energy: -0.710 local terms energy: -94.415383 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -205.993609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.993609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.601544 (E_RNA) where: Base-Base interactions energy: -136.108 where: short stacking energy: -66.715 Base-Backbone interact. energy: -0.390 local terms energy: -74.103906 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -12.410 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -185.702765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.702765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.420530 (E_RNA) where: Base-Base interactions energy: -113.020 where: short stacking energy: -67.170 Base-Backbone interact. energy: -0.028 local terms energy: -79.372154 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 6.718 (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: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -139.263795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.263795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.068192 (E_RNA) where: Base-Base interactions energy: -79.969 where: short stacking energy: -50.957 Base-Backbone interact. energy: 1.966 local terms energy: -64.065304 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -114.533111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.533111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.533899 (E_RNA) where: Base-Base interactions energy: -50.228 where: short stacking energy: -41.067 Base-Backbone interact. energy: -0.237 local terms energy: -65.068536 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -0.676 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -99.468209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.468209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.602132 (E_RNA) where: Base-Base interactions energy: -46.365 where: short stacking energy: -32.299 Base-Backbone interact. energy: -0.465 local terms energy: -55.772177 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 3.134 (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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -279.319687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.319687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.120999 (E_RNA) where: Base-Base interactions energy: -199.934 where: short stacking energy: -87.845 Base-Backbone interact. energy: 0.008 local terms energy: -87.194987 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -260.672542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.672542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.860463 (E_RNA) where: Base-Base interactions energy: -169.346 where: short stacking energy: -96.382 Base-Backbone interact. energy: -0.755 local terms energy: -93.758782 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -254.133755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.133755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.486472 (E_RNA) where: Base-Base interactions energy: -170.026 where: short stacking energy: -80.450 Base-Backbone interact. energy: -0.174 local terms energy: -93.286577 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -230.410278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.410278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.769743 (E_RNA) where: Base-Base interactions energy: -142.657 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.283 local terms energy: -93.828988 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -231.886992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.886992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.712771 (E_RNA) where: Base-Base interactions energy: -152.949 where: short stacking energy: -86.324 Base-Backbone interact. energy: -1.066 local terms energy: -84.697745 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: 6.826 (S_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: 143 Temperature: 1.150000 Total energy: -186.642711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.642711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.825591 (E_RNA) where: Base-Base interactions energy: -112.670 where: short stacking energy: -50.495 Base-Backbone interact. energy: -0.503 local terms energy: -81.652443 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -188.579404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.579404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.399536 (E_RNA) where: Base-Base interactions energy: -119.129 where: short stacking energy: -50.121 Base-Backbone interact. energy: -0.247 local terms energy: -74.023477 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -125.748610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.748610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.001983 (E_RNA) where: Base-Base interactions energy: -50.610 where: short stacking energy: -38.062 Base-Backbone interact. energy: -0.249 local terms energy: -76.142641 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -137.901064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.901064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.066242 (E_RNA) where: Base-Base interactions energy: -75.734 where: short stacking energy: -47.688 Base-Backbone interact. energy: -0.367 local terms energy: -62.965776 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -96.886036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.886036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.886554 (E_RNA) where: Base-Base interactions energy: -41.296 where: short stacking energy: -29.909 Base-Backbone interact. energy: 2.345 local terms energy: -61.934985 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: 1.738 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -277.720719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.720719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.094378 (E_RNA) where: Base-Base interactions energy: -174.859 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.002 local terms energy: -106.233561 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -273.325017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.325017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.236689 (E_RNA) where: Base-Base interactions energy: -198.904 where: short stacking energy: -79.223 Base-Backbone interact. energy: 0.826 local terms energy: -84.158265 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -234.390742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.390742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.146906 (E_RNA) where: Base-Base interactions energy: -153.735 where: short stacking energy: -68.637 Base-Backbone interact. energy: -0.249 local terms energy: -87.162091 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -240.052520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.052520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.365242 (E_RNA) where: Base-Base interactions energy: -160.312 where: short stacking energy: -86.890 Base-Backbone interact. energy: 0.892 local terms energy: -96.945727 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 16.313 (S_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: 144 Temperature: 1.100000 Total energy: -187.834084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.834084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.431315 (E_RNA) where: Base-Base interactions energy: -115.669 where: short stacking energy: -58.528 Base-Backbone interact. energy: 0.265 local terms energy: -77.027395 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 4.597 (S_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: -195.609881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.609881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.033822 (E_RNA) where: Base-Base interactions energy: -111.517 where: short stacking energy: -65.046 Base-Backbone interact. energy: -0.050 local terms energy: -87.466183 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -199.569763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.569763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.001983 (E_RNA) where: Base-Base interactions energy: -122.923 where: short stacking energy: -56.327 Base-Backbone interact. energy: -0.499 local terms energy: -80.579848 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -144.005481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.005481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.071886 (E_RNA) where: Base-Base interactions energy: -68.747 where: short stacking energy: -46.244 Base-Backbone interact. energy: -0.185 local terms energy: -76.139554 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -121.975462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.975462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.464659 (E_RNA) where: Base-Base interactions energy: -61.461 where: short stacking energy: -47.562 Base-Backbone interact. energy: -0.152 local terms energy: -62.851954 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 2.489 (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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -97.495569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.495569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.870207 (E_RNA) where: Base-Base interactions energy: -35.992 where: short stacking energy: -35.866 Base-Backbone interact. energy: -0.044 local terms energy: -69.834447 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 8.375 (S_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: 145 Temperature: 0.900000 Total energy: -272.398136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.398136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.612457 (E_RNA) where: Base-Base interactions energy: -170.587 where: short stacking energy: -102.002 Base-Backbone interact. energy: -0.084 local terms energy: -104.941577 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -259.703605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.703605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.672512 (E_RNA) where: Base-Base interactions energy: -179.286 where: short stacking energy: -69.970 Base-Backbone interact. energy: -0.556 local terms energy: -85.830096 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -216.358701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.358701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.994235 (E_RNA) where: Base-Base interactions energy: -134.782 where: short stacking energy: -74.883 Base-Backbone interact. energy: -0.117 local terms energy: -84.094781 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -235.472007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.472007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.166204 (E_RNA) where: Base-Base interactions energy: -152.061 where: short stacking energy: -81.615 Base-Backbone interact. energy: -0.046 local terms energy: -92.059770 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 8.694 (S_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: 145 Temperature: 1.100000 Total energy: -177.242283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.242283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.007777 (E_RNA) where: Base-Base interactions energy: -116.252 where: short stacking energy: -64.327 Base-Backbone interact. energy: 0.314 local terms energy: -68.069562 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 6.765 (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: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -195.769003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.769003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.897122 (E_RNA) where: Base-Base interactions energy: -118.030 where: short stacking energy: -56.577 Base-Backbone interact. energy: -0.499 local terms energy: -85.367490 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 8.128 (S_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: -186.798305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.798305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.442981 (E_RNA) where: Base-Base interactions energy: -117.424 where: short stacking energy: -59.165 Base-Backbone interact. energy: -0.128 local terms energy: -71.891406 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -8.814 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: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -122.386058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.386058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.921568 (E_RNA) where: Base-Base interactions energy: -64.912 where: short stacking energy: -40.717 Base-Backbone interact. energy: -0.404 local terms energy: -58.605186 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -132.624758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.624758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.053764 (E_RNA) where: Base-Base interactions energy: -70.477 where: short stacking energy: -47.075 Base-Backbone interact. energy: -0.459 local terms energy: -64.118673 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -8.765 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: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -109.712274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.712274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.040171 (E_RNA) where: Base-Base interactions energy: -50.656 where: short stacking energy: -38.215 Base-Backbone interact. energy: -0.837 local terms energy: -62.547935 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -274.672639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.672639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.110054 (E_RNA) where: Base-Base interactions energy: -198.351 where: short stacking energy: -86.196 Base-Backbone interact. energy: -0.493 local terms energy: -84.266390 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -256.647798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.647798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.272234 (E_RNA) where: Base-Base interactions energy: -157.586 where: short stacking energy: -93.925 Base-Backbone interact. energy: -0.057 local terms energy: -102.629117 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -256.778014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.778014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.322518 (E_RNA) where: Base-Base interactions energy: -169.520 where: short stacking energy: -93.739 Base-Backbone interact. energy: 0.019 local terms energy: -95.821384 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 8.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -209.840087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.840087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.972703 (E_RNA) where: Base-Base interactions energy: -128.955 where: short stacking energy: -65.101 Base-Backbone interact. energy: 0.443 local terms energy: -86.460760 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 5.133 (S_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: 146 Temperature: 1.100000 Total energy: -200.171853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.171853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.755389 (E_RNA) where: Base-Base interactions energy: -129.156 where: short stacking energy: -56.879 Base-Backbone interact. energy: 0.432 local terms energy: -77.031952 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 5.584 (S_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: 146 Temperature: 1.150000 Total energy: -145.105769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.105769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.900619 (E_RNA) where: Base-Base interactions energy: -72.862 where: short stacking energy: -52.428 Base-Backbone interact. energy: -0.011 local terms energy: -75.027593 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 2.795 (S_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: 146 Temperature: 1.200000 Total energy: -158.304429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.304429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.157645 (E_RNA) where: Base-Base interactions energy: -95.422 where: short stacking energy: -40.518 Base-Backbone interact. energy: -0.330 local terms energy: -66.405883 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -0.082 Dist. restrs. and SS energy: 3.853 (S_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: 146 Temperature: 1.250000 Total energy: -123.738495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.738495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.111789 (E_RNA) where: Base-Base interactions energy: -64.831 where: short stacking energy: -40.044 Base-Backbone interact. energy: -0.253 local terms energy: -62.028075 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -124.469973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.469973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.720887 (E_RNA) where: Base-Base interactions energy: -72.724 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.242 local terms energy: -55.755046 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -3.578 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -105.584340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.584340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.693563 (E_RNA) where: Base-Base interactions energy: -48.718 where: short stacking energy: -34.274 Base-Backbone interact. energy: 0.005 local terms energy: -61.981259 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 5.109 (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: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -278.997751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.997751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.046626 (E_RNA) where: Base-Base interactions energy: -199.303 where: short stacking energy: -91.659 Base-Backbone interact. energy: -0.475 local terms energy: -86.268439 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -248.324703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.324703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.252765 (E_RNA) where: Base-Base interactions energy: -151.419 where: short stacking energy: -93.518 Base-Backbone interact. energy: -0.071 local terms energy: -98.762507 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -26.478 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: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -254.131679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.131679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.169921 (E_RNA) where: Base-Base interactions energy: -162.295 where: short stacking energy: -90.162 Base-Backbone interact. energy: 0.241 local terms energy: -102.115357 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 10.038 (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: 147 Temperature: 1.050000 Total energy: -219.040098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.040098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.324323 (E_RNA) where: Base-Base interactions energy: -144.719 where: short stacking energy: -60.536 Base-Backbone interact. energy: -0.836 local terms energy: -77.768938 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 4.284 (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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -210.772342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.772342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.035162 (E_RNA) where: Base-Base interactions energy: -141.993 where: short stacking energy: -74.117 Base-Backbone interact. energy: -0.573 local terms energy: -76.469875 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 8.263 (S_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: 147 Temperature: 1.150000 Total energy: -139.523388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.523388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.533490 (E_RNA) where: Base-Base interactions energy: -79.180 where: short stacking energy: -52.105 Base-Backbone interact. energy: -0.186 local terms energy: -63.167414 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -5.223 Dist. restrs. and SS energy: 3.010 (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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -173.189381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.189381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.144557 (E_RNA) where: Base-Base interactions energy: -102.578 where: short stacking energy: -48.476 Base-Backbone interact. energy: -0.235 local terms energy: -74.331442 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -151.308500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.308500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.840020 (E_RNA) where: Base-Base interactions energy: -94.450 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.102 local terms energy: -60.287594 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -9.096 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 3.532 (S_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: 147 Temperature: 1.300000 Total energy: -164.923611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.923611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.252256 (E_RNA) where: Base-Base interactions energy: -107.259 where: short stacking energy: -56.677 Base-Backbone interact. energy: -0.159 local terms energy: -59.834152 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -10.698 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -108.748611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.748611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.305187 (E_RNA) where: Base-Base interactions energy: -53.674 where: short stacking energy: -28.770 Base-Backbone interact. energy: -0.138 local terms energy: -58.493758 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -275.526736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.526736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.301243 (E_RNA) where: Base-Base interactions energy: -192.437 where: short stacking energy: -76.656 Base-Backbone interact. energy: -0.264 local terms energy: -88.600199 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -243.930291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.930291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.882079 (E_RNA) where: Base-Base interactions energy: -140.938 where: short stacking energy: -94.657 Base-Backbone interact. energy: -0.126 local terms energy: -103.817473 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 0.952 (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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -257.330762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.330762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.175977 (E_RNA) where: Base-Base interactions energy: -161.619 where: short stacking energy: -91.401 Base-Backbone interact. energy: -0.726 local terms energy: -101.830678 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 6.845 (S_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: 148 Temperature: 1.050000 Total energy: -243.340994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.340994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.152899 (E_RNA) where: Base-Base interactions energy: -165.424 where: short stacking energy: -77.319 Base-Backbone interact. energy: 0.162 local terms energy: -82.891175 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -224.126665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.126665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.562431 (E_RNA) where: Base-Base interactions energy: -141.138 where: short stacking energy: -72.098 Base-Backbone interact. energy: -1.742 local terms energy: -88.681883 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 7.436 (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: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -149.625689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.625689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.862056 (E_RNA) where: Base-Base interactions energy: -77.036 where: short stacking energy: -47.078 Base-Backbone interact. energy: -0.516 local terms energy: -76.309464 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -10.084 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -174.836973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.836973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.530607 (E_RNA) where: Base-Base interactions energy: -110.736 where: short stacking energy: -51.422 Base-Backbone interact. energy: 0.691 local terms energy: -67.485853 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -4.979 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -153.446492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.446492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.719508 (E_RNA) where: Base-Base interactions energy: -88.766 where: short stacking energy: -44.303 Base-Backbone interact. energy: -0.134 local terms energy: -67.819819 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -0.489 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -136.494383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.494383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.419346 (E_RNA) where: Base-Base interactions energy: -79.977 where: short stacking energy: -38.884 Base-Backbone interact. energy: -0.858 local terms energy: -62.584703 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -96.945691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.945691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.318594 (E_RNA) where: Base-Base interactions energy: -35.131 where: short stacking energy: -24.931 Base-Backbone interact. energy: 1.396 local terms energy: -66.583481 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: 3.155 Dist. restrs. and SS energy: 3.373 (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: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -270.392491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.392491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.689419 (E_RNA) where: Base-Base interactions energy: -182.686 where: short stacking energy: -88.695 Base-Backbone interact. energy: -0.347 local terms energy: -91.656653 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -248.579617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.579617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.349446 (E_RNA) where: Base-Base interactions energy: -154.406 where: short stacking energy: -96.646 Base-Backbone interact. energy: -0.075 local terms energy: -96.868987 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -25.936 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: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -255.125045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.125045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.880309 (E_RNA) where: Base-Base interactions energy: -162.146 where: short stacking energy: -96.455 Base-Backbone interact. energy: -0.168 local terms energy: -100.566049 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 7.755 (S_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: 149 Temperature: 1.050000 Total energy: -224.966049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.966049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.823114 (E_RNA) where: Base-Base interactions energy: -144.613 where: short stacking energy: -69.407 Base-Backbone interact. energy: -1.172 local terms energy: -81.038219 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -211.844046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.844046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.917212 (E_RNA) where: Base-Base interactions energy: -141.078 where: short stacking energy: -78.211 Base-Backbone interact. energy: -0.234 local terms energy: -76.605320 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -4.204 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -182.468421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.468421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.381599 (E_RNA) where: Base-Base interactions energy: -111.232 where: short stacking energy: -65.142 Base-Backbone interact. energy: -0.853 local terms energy: -74.296862 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 3.913 (S_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: 149 Temperature: 1.200000 Total energy: -158.093139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.093139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.643534 (E_RNA) where: Base-Base interactions energy: -95.274 where: short stacking energy: -56.527 Base-Backbone interact. energy: -0.155 local terms energy: -65.214944 where: bonds (distance) C4'-P energy: -10.369 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -12.410 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: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -163.805606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.805606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.533268 (E_RNA) where: Base-Base interactions energy: -99.429 where: short stacking energy: -51.514 Base-Backbone interact. energy: -0.341 local terms energy: -65.763266 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 1.728 (S_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: 149 Temperature: 1.300000 Total energy: -123.217197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.217197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.571866 (E_RNA) where: Base-Base interactions energy: -47.814 where: short stacking energy: -25.749 Base-Backbone interact. energy: -0.121 local terms energy: -76.637230 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -95.902612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.902612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.979853 (E_RNA) where: Base-Base interactions energy: -39.447 where: short stacking energy: -28.564 Base-Backbone interact. energy: -0.180 local terms energy: -61.352881 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -283.497641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.497641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.764116 (E_RNA) where: Base-Base interactions energy: -189.891 where: short stacking energy: -85.473 Base-Backbone interact. energy: -0.807 local terms energy: -97.065461 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 4.266 (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: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -246.802688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.802688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.290315 (E_RNA) where: Base-Base interactions energy: -153.762 where: short stacking energy: -93.977 Base-Backbone interact. energy: 0.954 local terms energy: -97.482190 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 3.488 (S_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: 150 Temperature: 1.000000 Total energy: -240.402454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.402454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.629048 (E_RNA) where: Base-Base interactions energy: -162.157 where: short stacking energy: -82.234 Base-Backbone interact. energy: -0.300 local terms energy: -83.172816 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -219.402640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.402640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.605887 (E_RNA) where: Base-Base interactions energy: -141.943 where: short stacking energy: -77.019 Base-Backbone interact. energy: -0.391 local terms energy: -83.271471 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 6.203 (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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -192.617284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.617284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.493121 (E_RNA) where: Base-Base interactions energy: -127.330 where: short stacking energy: -70.618 Base-Backbone interact. energy: 1.986 local terms energy: -70.149057 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -10.645 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. 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: -217.275183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.275183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.281938 (E_RNA) where: Base-Base interactions energy: -138.010 where: short stacking energy: -73.868 Base-Backbone interact. energy: -1.232 local terms energy: -81.039472 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -171.243731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.243731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.543478 (E_RNA) where: Base-Base interactions energy: -98.690 where: short stacking energy: -43.953 Base-Backbone interact. energy: -0.435 local terms energy: -76.418204 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 4.300 (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: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -168.705252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.705252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.493742 (E_RNA) where: Base-Base interactions energy: -95.984 where: short stacking energy: -47.928 Base-Backbone interact. energy: 0.099 local terms energy: -77.608502 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -9.051 Dist. restrs. and SS energy: 4.788 (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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -136.768221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.768221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.261541 (E_RNA) where: Base-Base interactions energy: -78.080 where: short stacking energy: -40.814 Base-Backbone interact. energy: -0.647 local terms energy: -61.534375 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -105.076394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.076394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.872740 (E_RNA) where: Base-Base interactions energy: -36.609 where: short stacking energy: -28.979 Base-Backbone interact. energy: -0.319 local terms energy: -69.944576 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -3.135 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: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -280.950610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.950610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.237639 (E_RNA) where: Base-Base interactions energy: -196.797 where: short stacking energy: -83.185 Base-Backbone interact. energy: -0.642 local terms energy: -89.798837 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -271.409551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.409551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.133083 (E_RNA) where: Base-Base interactions energy: -187.705 where: short stacking energy: -82.579 Base-Backbone interact. energy: -0.722 local terms energy: -84.705462 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -13.166 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: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -246.438524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.438524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.440779 (E_RNA) where: Base-Base interactions energy: -151.721 where: short stacking energy: -90.384 Base-Backbone interact. energy: -0.410 local terms energy: -96.309163 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -27.188 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: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -217.844645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.844645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.983131 (E_RNA) where: Base-Base interactions energy: -144.051 where: short stacking energy: -76.426 Base-Backbone interact. energy: -0.255 local terms energy: -78.677365 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -194.539683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.539683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.811429 (E_RNA) where: Base-Base interactions energy: -123.663 where: short stacking energy: -65.785 Base-Backbone interact. energy: 1.192 local terms energy: -74.341281 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 2.272 (S_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: 151 Temperature: 1.150000 Total energy: -185.991383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.991383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.618500 (E_RNA) where: Base-Base interactions energy: -115.391 where: short stacking energy: -71.156 Base-Backbone interact. energy: -0.193 local terms energy: -72.034163 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -197.846682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.846682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.263618 (E_RNA) where: Base-Base interactions energy: -128.529 where: short stacking energy: -67.924 Base-Backbone interact. energy: -0.919 local terms energy: -75.815201 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -174.848117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.848117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.918395 (E_RNA) where: Base-Base interactions energy: -103.644 where: short stacking energy: -50.410 Base-Backbone interact. energy: -0.334 local terms energy: -72.939769 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -120.756904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.756904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.154452 (E_RNA) where: Base-Base interactions energy: -59.659 where: short stacking energy: -39.660 Base-Backbone interact. energy: -0.074 local terms energy: -66.421302 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -93.068125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.068125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.079791 (E_RNA) where: Base-Base interactions energy: -44.196 where: short stacking energy: -25.942 Base-Backbone interact. energy: 0.478 local terms energy: -56.362178 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -6.031 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -282.731683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.731683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.682260 (E_RNA) where: Base-Base interactions energy: -193.205 where: short stacking energy: -75.322 Base-Backbone interact. energy: 0.094 local terms energy: -91.570928 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -278.853635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.853635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.502004 (E_RNA) where: Base-Base interactions energy: -196.608 where: short stacking energy: -78.758 Base-Backbone interact. energy: -0.856 local terms energy: -89.037597 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -253.038666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.038666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.868506 (E_RNA) where: Base-Base interactions energy: -163.984 where: short stacking energy: -91.839 Base-Backbone interact. energy: -0.114 local terms energy: -91.770904 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -228.375409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.375409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.409942 (E_RNA) where: Base-Base interactions energy: -138.368 where: short stacking energy: -82.813 Base-Backbone interact. energy: -0.128 local terms energy: -94.913590 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -202.009945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.009945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.926437 (E_RNA) where: Base-Base interactions energy: -118.920 where: short stacking energy: -65.569 Base-Backbone interact. energy: -0.370 local terms energy: -86.636390 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -184.524209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.524209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.024245 (E_RNA) where: Base-Base interactions energy: -117.771 where: short stacking energy: -60.118 Base-Backbone interact. energy: -0.774 local terms energy: -70.478566 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -5.499 Dist. restrs. and SS energy: 4.500 (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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -194.500884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.500884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.707004 (E_RNA) where: Base-Base interactions energy: -136.647 where: short stacking energy: -52.499 Base-Backbone interact. energy: 0.293 local terms energy: -59.352360 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -167.455461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.455461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.443983 (E_RNA) where: Base-Base interactions energy: -101.222 where: short stacking energy: -57.029 Base-Backbone interact. energy: -1.047 local terms energy: -74.174717 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -122.714450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.714450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.593371 (E_RNA) where: Base-Base interactions energy: -62.957 where: short stacking energy: -43.516 Base-Backbone interact. energy: 1.335 local terms energy: -61.971127 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.879 (S_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: 152 Temperature: 1.350000 Total energy: -128.974738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.974738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.532522 (E_RNA) where: Base-Base interactions energy: -63.936 where: short stacking energy: -35.725 Base-Backbone interact. energy: -0.462 local terms energy: -66.135033 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: 0.047 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -273.838652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.838652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.169145 (E_RNA) where: Base-Base interactions energy: -189.085 where: short stacking energy: -79.526 Base-Backbone interact. energy: -0.085 local terms energy: -85.999745 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -249.721269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.721269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.486270 (E_RNA) where: Base-Base interactions energy: -146.996 where: short stacking energy: -84.292 Base-Backbone interact. energy: -0.073 local terms energy: -103.417713 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.765 (S_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: 153 Temperature: 1.000000 Total energy: -262.428517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.428517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.388738 (E_RNA) where: Base-Base interactions energy: -176.308 where: short stacking energy: -75.606 Base-Backbone interact. energy: -0.674 local terms energy: -93.407052 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 7.960 (S_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: 153 Temperature: 1.050000 Total energy: -202.191736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.191736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.443671 (E_RNA) where: Base-Base interactions energy: -121.976 where: short stacking energy: -69.411 Base-Backbone interact. energy: -0.276 local terms energy: -83.191433 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -201.171890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.171890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.517170 (E_RNA) where: Base-Base interactions energy: -118.926 where: short stacking energy: -71.762 Base-Backbone interact. energy: -0.071 local terms energy: -86.520430 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 4.345 (S_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: 153 Temperature: 1.150000 Total energy: -193.966934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.966934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.097151 (E_RNA) where: Base-Base interactions energy: -118.593 where: short stacking energy: -65.849 Base-Backbone interact. energy: -0.844 local terms energy: -76.660429 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -11.294 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -190.307870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.307870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.237124 (E_RNA) where: Base-Base interactions energy: -115.562 where: short stacking energy: -60.456 Base-Backbone interact. energy: -0.308 local terms energy: -76.366671 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -13.480 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -174.482425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.482425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.632323 (E_RNA) where: Base-Base interactions energy: -100.843 where: short stacking energy: -47.879 Base-Backbone interact. energy: -0.347 local terms energy: -74.441852 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -170.518716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.518716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.259090 (E_RNA) where: Base-Base interactions energy: -107.720 where: short stacking energy: -56.132 Base-Backbone interact. energy: 5.760 local terms energy: -75.298926 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -109.199403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.199403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.861772 (E_RNA) where: Base-Base interactions energy: -53.044 where: short stacking energy: -42.696 Base-Backbone interact. energy: -0.181 local terms energy: -60.637297 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -264.596560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.596560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.244690 (E_RNA) where: Base-Base interactions energy: -162.409 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.022 local terms energy: -102.813739 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -265.402255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.402255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.106383 (E_RNA) where: Base-Base interactions energy: -175.040 where: short stacking energy: -85.674 Base-Backbone interact. energy: -0.126 local terms energy: -91.940327 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -269.240591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.240591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.527096 (E_RNA) where: Base-Base interactions energy: -184.218 where: short stacking energy: -77.868 Base-Backbone interact. energy: -0.181 local terms energy: -93.128697 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 8.287 (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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -224.964111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.964111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.193493 (E_RNA) where: Base-Base interactions energy: -146.625 where: short stacking energy: -69.188 Base-Backbone interact. energy: -0.224 local terms energy: -81.344521 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -217.662027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.662027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.107873 (E_RNA) where: Base-Base interactions energy: -134.829 where: short stacking energy: -71.945 Base-Backbone interact. energy: -0.072 local terms energy: -88.205960 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 5.446 (S_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: 154 Temperature: 1.150000 Total energy: -180.259038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.259038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.908703 (E_RNA) where: Base-Base interactions energy: -114.729 where: short stacking energy: -61.073 Base-Backbone interact. energy: 0.634 local terms energy: -67.813888 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -10.907 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -12.300 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: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -192.294837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.294837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.641558 (E_RNA) where: Base-Base interactions energy: -106.504 where: short stacking energy: -64.645 Base-Backbone interact. energy: -0.026 local terms energy: -90.111549 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 4.347 (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: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -156.678842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.678842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.298499 (E_RNA) where: Base-Base interactions energy: -95.568 where: short stacking energy: -46.464 Base-Backbone interact. energy: 1.178 local terms energy: -64.908646 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -10.154 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -153.739157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.739157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.086975 (E_RNA) where: Base-Base interactions energy: -103.079 where: short stacking energy: -53.310 Base-Backbone interact. energy: -0.339 local terms energy: -54.669620 where: bonds (distance) C4'-P energy: -6.460 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -99.793605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.793605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.132262 (E_RNA) where: Base-Base interactions energy: -59.560 where: short stacking energy: -25.351 Base-Backbone interact. energy: -0.317 local terms energy: -46.255932 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -9.065 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: 0.885 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -269.390766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.390766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.265792 (E_RNA) where: Base-Base interactions energy: -161.558 where: short stacking energy: -98.926 Base-Backbone interact. energy: -0.084 local terms energy: -109.623104 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 1.875 (S_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: 155 Temperature: 0.950000 Total energy: -267.724601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.724601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.668238 (E_RNA) where: Base-Base interactions energy: -179.628 where: short stacking energy: -79.775 Base-Backbone interact. energy: -0.308 local terms energy: -91.732510 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -265.414480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.414480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.765968 (E_RNA) where: Base-Base interactions energy: -187.182 where: short stacking energy: -75.035 Base-Backbone interact. energy: -1.294 local terms energy: -85.289540 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -230.252339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.252339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.743606 (E_RNA) where: Base-Base interactions energy: -152.189 where: short stacking energy: -76.200 Base-Backbone interact. energy: -0.524 local terms energy: -82.030701 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 4.491 (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: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -205.238610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.238610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.962381 (E_RNA) where: Base-Base interactions energy: -126.609 where: short stacking energy: -60.478 Base-Backbone interact. energy: -0.612 local terms energy: -80.742203 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 2.724 (S_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: 155 Temperature: 1.150000 Total energy: -193.246832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.246832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.166263 (E_RNA) where: Base-Base interactions energy: -113.492 where: short stacking energy: -63.689 Base-Backbone interact. energy: -0.009 local terms energy: -83.664858 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 3.919 (S_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: 155 Temperature: 1.200000 Total energy: -170.600282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.600282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.053869 (E_RNA) where: Base-Base interactions energy: -112.555 where: short stacking energy: -52.785 Base-Backbone interact. energy: -0.106 local terms energy: -59.392938 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -4.679 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -135.828038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.828038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.971872 (E_RNA) where: Base-Base interactions energy: -72.636 where: short stacking energy: -43.417 Base-Backbone interact. energy: -0.182 local terms energy: -66.153198 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -121.692955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.692955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.636904 (E_RNA) where: Base-Base interactions energy: -73.635 where: short stacking energy: -47.808 Base-Backbone interact. energy: -0.763 local terms energy: -52.238276 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -9.581 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 4.944 (S_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: 155 Temperature: 1.350000 Total energy: -102.541768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.541768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.950383 (E_RNA) where: Base-Base interactions energy: -47.698 where: short stacking energy: -31.988 Base-Backbone interact. energy: 0.822 local terms energy: -59.074789 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: 1.819 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -258.995556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.995556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.554153 (E_RNA) where: Base-Base interactions energy: -160.641 where: short stacking energy: -96.526 Base-Backbone interact. energy: 0.193 local terms energy: -102.105632 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -275.230513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.230513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.264203 (E_RNA) where: Base-Base interactions energy: -183.815 where: short stacking energy: -90.271 Base-Backbone interact. energy: 0.687 local terms energy: -99.135384 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 7.034 (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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -265.206649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.206649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.532695 (E_RNA) where: Base-Base interactions energy: -186.627 where: short stacking energy: -85.418 Base-Backbone interact. energy: -0.526 local terms energy: -86.379184 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -220.394613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.394613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.219973 (E_RNA) where: Base-Base interactions energy: -147.109 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.088 local terms energy: -79.023257 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 5.825 (S_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: 156 Temperature: 1.100000 Total energy: -222.004709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.004709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.718353 (E_RNA) where: Base-Base interactions energy: -143.533 where: short stacking energy: -75.048 Base-Backbone interact. energy: 0.667 local terms energy: -82.851763 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -192.568115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.568115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.593781 (E_RNA) where: Base-Base interactions energy: -122.145 where: short stacking energy: -66.517 Base-Backbone interact. energy: -0.328 local terms energy: -73.120777 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 3.026 (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: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -124.617923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.617923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.627261 (E_RNA) where: Base-Base interactions energy: -47.421 where: short stacking energy: -43.433 Base-Backbone interact. energy: -0.173 local terms energy: -81.034004 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -177.643978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.643978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.377043 (E_RNA) where: Base-Base interactions energy: -118.860 where: short stacking energy: -54.199 Base-Backbone interact. energy: 2.739 local terms energy: -63.255482 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -5.612 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: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -125.552887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.552887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.282586 (E_RNA) where: Base-Base interactions energy: -58.746 where: short stacking energy: -40.943 Base-Backbone interact. energy: 0.867 local terms energy: -69.403281 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 1.730 (S_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: 156 Temperature: 1.350000 Total energy: -110.654550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.654550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.501323 (E_RNA) where: Base-Base interactions energy: -71.295 where: short stacking energy: -36.192 Base-Backbone interact. energy: -0.634 local terms energy: -46.572230 where: bonds (distance) C4'-P energy: -9.936 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 7.847 (S_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: 157 Temperature: 0.900000 Total energy: -265.015554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.015554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.174519 (E_RNA) where: Base-Base interactions energy: -164.526 where: short stacking energy: -102.281 Base-Backbone interact. energy: -0.059 local terms energy: -102.589598 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -28.282 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: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -286.051834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.051834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.475873 (E_RNA) where: Base-Base interactions energy: -196.371 where: short stacking energy: -88.168 Base-Backbone interact. energy: 0.650 local terms energy: -97.754757 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -253.585735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.585735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.377751 (E_RNA) where: Base-Base interactions energy: -181.934 where: short stacking energy: -80.949 Base-Backbone interact. energy: -0.078 local terms energy: -78.365303 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 6.792 (S_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: 157 Temperature: 1.050000 Total energy: -236.223329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.223329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.282069 (E_RNA) where: Base-Base interactions energy: -152.172 where: short stacking energy: -77.122 Base-Backbone interact. energy: 1.129 local terms energy: -87.238962 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -16.446 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: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -210.614265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.614265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.643846 (E_RNA) where: Base-Base interactions energy: -142.643 where: short stacking energy: -74.420 Base-Backbone interact. energy: -0.946 local terms energy: -74.055101 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -188.627444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.627444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.782862 (E_RNA) where: Base-Base interactions energy: -117.179 where: short stacking energy: -57.232 Base-Backbone interact. energy: -0.021 local terms energy: -78.583276 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -11.118 Dist. restrs. and SS energy: 7.155 (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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -132.996792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.996792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.321486 (E_RNA) where: Base-Base interactions energy: -63.954 where: short stacking energy: -54.335 Base-Backbone interact. energy: 0.800 local terms energy: -75.167127 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -124.243404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.243404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.610402 (E_RNA) where: Base-Base interactions energy: -60.247 where: short stacking energy: -43.370 Base-Backbone interact. energy: -0.125 local terms energy: -66.238606 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -134.775451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.775451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.974801 (E_RNA) where: Base-Base interactions energy: -80.084 where: short stacking energy: -39.859 Base-Backbone interact. energy: 1.663 local terms energy: -57.553766 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -3.340 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: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -109.212200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.212200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.789924 (E_RNA) where: Base-Base interactions energy: -63.279 where: short stacking energy: -48.292 Base-Backbone interact. energy: -0.545 local terms energy: -48.965242 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -9.173 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 3.578 (S_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: -279.331618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.331618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.451753 (E_RNA) where: Base-Base interactions energy: -195.400 where: short stacking energy: -87.658 Base-Backbone interact. energy: -0.438 local terms energy: -92.614208 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 9.120 (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: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -259.683374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.683374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.562128 (E_RNA) where: Base-Base interactions energy: -164.925 where: short stacking energy: -95.514 Base-Backbone interact. energy: -0.018 local terms energy: -95.618869 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -266.749611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.749611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.890750 (E_RNA) where: Base-Base interactions energy: -191.009 where: short stacking energy: -84.719 Base-Backbone interact. energy: -0.364 local terms energy: -81.517765 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -235.489268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.489268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.485386 (E_RNA) where: Base-Base interactions energy: -147.493 where: short stacking energy: -77.094 Base-Backbone interact. energy: 0.217 local terms energy: -92.208868 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 3.996 (S_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: 158 Temperature: 1.100000 Total energy: -210.763471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.763471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.170406 (E_RNA) where: Base-Base interactions energy: -125.622 where: short stacking energy: -71.346 Base-Backbone interact. energy: -0.340 local terms energy: -88.208564 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -209.236988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.236988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.981046 (E_RNA) where: Base-Base interactions energy: -125.826 where: short stacking energy: -60.231 Base-Backbone interact. energy: -0.095 local terms energy: -88.059186 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -139.520930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.520930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.595630 (E_RNA) where: Base-Base interactions energy: -83.588 where: short stacking energy: -51.221 Base-Backbone interact. energy: -0.234 local terms energy: -63.772793 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -147.134643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.134643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.550792 (E_RNA) where: Base-Base interactions energy: -81.657 where: short stacking energy: -46.382 Base-Backbone interact. energy: -0.199 local terms energy: -66.694696 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -112.135168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.135168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.284781 (E_RNA) where: Base-Base interactions energy: -57.048 where: short stacking energy: -34.306 Base-Backbone interact. energy: -0.894 local terms energy: -55.342753 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -3.923 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -106.700200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.700200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.997357 (E_RNA) where: Base-Base interactions energy: -42.445 where: short stacking energy: -29.901 Base-Backbone interact. energy: -0.445 local terms energy: -69.107234 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -275.679846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.679846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.747962 (E_RNA) where: Base-Base interactions energy: -193.951 where: short stacking energy: -82.245 Base-Backbone interact. energy: -1.640 local terms energy: -86.156156 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 6.068 (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: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -266.586258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.586258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.922957 (E_RNA) where: Base-Base interactions energy: -179.901 where: short stacking energy: -83.004 Base-Backbone interact. energy: 1.596 local terms energy: -95.617681 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 7.337 (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: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -241.200970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.200970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.056026 (E_RNA) where: Base-Base interactions energy: -148.551 where: short stacking energy: -97.036 Base-Backbone interact. energy: -0.119 local terms energy: -94.385333 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -214.596254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.596254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.507918 (E_RNA) where: Base-Base interactions energy: -135.129 where: short stacking energy: -76.604 Base-Backbone interact. energy: -0.004 local terms energy: -89.374136 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 9.912 (S_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: -233.425638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.425638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.450896 (E_RNA) where: Base-Base interactions energy: -146.402 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.777 local terms energy: -89.271936 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -212.930255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.930255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.731628 (E_RNA) where: Base-Base interactions energy: -142.485 where: short stacking energy: -73.787 Base-Backbone interact. energy: -0.321 local terms energy: -74.925318 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -173.776481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.776481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.704982 (E_RNA) where: Base-Base interactions energy: -109.424 where: short stacking energy: -56.399 Base-Backbone interact. energy: -0.484 local terms energy: -65.796582 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -162.637898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.637898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.966124 (E_RNA) where: Base-Base interactions energy: -93.408 where: short stacking energy: -46.209 Base-Backbone interact. energy: 0.317 local terms energy: -73.874779 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 4.328 (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: 159 Temperature: 1.300000 Total energy: -125.261800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.261800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.604571 (E_RNA) where: Base-Base interactions energy: -62.514 where: short stacking energy: -44.575 Base-Backbone interact. energy: -0.489 local terms energy: -64.601144 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -8.605 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -116.222262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.222262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.848557 (E_RNA) where: Base-Base interactions energy: -80.224 where: short stacking energy: -35.878 Base-Backbone interact. energy: -1.239 local terms energy: -42.385718 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -9.295 flat angles P-C4'-P energy: -4.553 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 7.626 (S_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: -278.793112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.793112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.638706 (E_RNA) where: Base-Base interactions energy: -193.662 where: short stacking energy: -89.545 Base-Backbone interact. energy: -0.485 local terms energy: -90.491095 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 5.846 (S_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: 160 Temperature: 0.950000 Total energy: -257.404574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.404574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.208807 (E_RNA) where: Base-Base interactions energy: -172.951 where: short stacking energy: -74.361 Base-Backbone interact. energy: -0.518 local terms energy: -88.740282 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 4.804 (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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -251.550476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.550476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.392505 (E_RNA) where: Base-Base interactions energy: -157.278 where: short stacking energy: -95.215 Base-Backbone interact. energy: 3.326 local terms energy: -101.440415 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 3.842 (S_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: 160 Temperature: 1.050000 Total energy: -216.036530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.036530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.603545 (E_RNA) where: Base-Base interactions energy: -139.128 where: short stacking energy: -74.397 Base-Backbone interact. energy: 0.066 local terms energy: -79.541110 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 2.567 (S_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: 160 Temperature: 1.100000 Total energy: -229.652720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.652720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.844630 (E_RNA) where: Base-Base interactions energy: -155.624 where: short stacking energy: -77.129 Base-Backbone interact. energy: -0.434 local terms energy: -76.787110 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -205.977267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.977267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.642338 (E_RNA) where: Base-Base interactions energy: -137.385 where: short stacking energy: -66.137 Base-Backbone interact. energy: -0.192 local terms energy: -77.065210 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -194.191680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.191680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.159104 (E_RNA) where: Base-Base interactions energy: -119.008 where: short stacking energy: -68.501 Base-Backbone interact. energy: -0.511 local terms energy: -76.640264 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -11.476 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: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -119.182035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.182035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.001009 (E_RNA) where: Base-Base interactions energy: -57.086 where: short stacking energy: -41.963 Base-Backbone interact. energy: -1.043 local terms energy: -64.871494 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 3.819 (S_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: 160 Temperature: 1.300000 Total energy: -117.439644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.439644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.642851 (E_RNA) where: Base-Base interactions energy: -54.633 where: short stacking energy: -23.607 Base-Backbone interact. energy: -0.562 local terms energy: -66.448280 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -98.402255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.402255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.360951 (E_RNA) where: Base-Base interactions energy: -43.207 where: short stacking energy: -44.648 Base-Backbone interact. energy: -0.407 local terms energy: -61.746464 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 6.959 (S_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: -284.051900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.051900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.559788 (E_RNA) where: Base-Base interactions energy: -200.472 where: short stacking energy: -91.851 Base-Backbone interact. energy: -0.967 local terms energy: -89.120935 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -253.604185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.604185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.495640 (E_RNA) where: Base-Base interactions energy: -163.319 where: short stacking energy: -84.533 Base-Backbone interact. energy: 0.680 local terms energy: -94.856780 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 3.891 (S_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: 161 Temperature: 1.000000 Total energy: -247.214147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.214147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.825204 (E_RNA) where: Base-Base interactions energy: -167.906 where: short stacking energy: -73.086 Base-Backbone interact. energy: -0.921 local terms energy: -83.998031 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 5.611 (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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -198.199012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.199012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.888567 (E_RNA) where: Base-Base interactions energy: -118.055 where: short stacking energy: -61.091 Base-Backbone interact. energy: -0.348 local terms energy: -81.486289 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -14.702 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: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -221.654396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.654396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.026634 (E_RNA) where: Base-Base interactions energy: -137.844 where: short stacking energy: -69.768 Base-Backbone interact. energy: -0.241 local terms energy: -86.941749 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -166.717362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.717362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.967325 (E_RNA) where: Base-Base interactions energy: -91.740 where: short stacking energy: -50.228 Base-Backbone interact. energy: -0.315 local terms energy: -75.912444 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -201.960488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.960488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.514718 (E_RNA) where: Base-Base interactions energy: -137.879 where: short stacking energy: -60.379 Base-Backbone interact. energy: -0.591 local terms energy: -70.044957 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -123.267046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.267046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.311189 (E_RNA) where: Base-Base interactions energy: -60.950 where: short stacking energy: -39.225 Base-Backbone interact. energy: -0.260 local terms energy: -63.100373 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -121.953586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.953586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.936348 (E_RNA) where: Base-Base interactions energy: -54.863 where: short stacking energy: -35.438 Base-Backbone interact. energy: -0.609 local terms energy: -69.464457 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 2.983 (S_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: 161 Temperature: 1.350000 Total energy: -95.297798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.297798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.399554 (E_RNA) where: Base-Base interactions energy: -61.462 where: short stacking energy: -31.284 Base-Backbone interact. energy: 0.635 local terms energy: -38.572851 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -0.359 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: 5.677 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -262.903732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.903732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.747338 (E_RNA) where: Base-Base interactions energy: -178.375 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.157 local terms energy: -88.215813 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -269.962135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.962135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.402595 (E_RNA) where: Base-Base interactions energy: -195.892 where: short stacking energy: -78.606 Base-Backbone interact. energy: -0.940 local terms energy: -80.570291 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -261.503983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.503983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.774145 (E_RNA) where: Base-Base interactions energy: -177.196 where: short stacking energy: -79.751 Base-Backbone interact. energy: -0.026 local terms energy: -91.552079 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -208.219799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.219799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.521166 (E_RNA) where: Base-Base interactions energy: -146.071 where: short stacking energy: -57.207 Base-Backbone interact. energy: 0.958 local terms energy: -68.407761 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -212.231506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.231506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.829390 (E_RNA) where: Base-Base interactions energy: -131.412 where: short stacking energy: -55.887 Base-Backbone interact. energy: -0.317 local terms energy: -83.100968 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -14.087 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -172.998785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.998785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.695585 (E_RNA) where: Base-Base interactions energy: -98.734 where: short stacking energy: -59.486 Base-Backbone interact. energy: -0.277 local terms energy: -74.685246 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -11.414 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -212.268532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.268532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.915075 (E_RNA) where: Base-Base interactions energy: -145.026 where: short stacking energy: -68.875 Base-Backbone interact. energy: 1.612 local terms energy: -74.501332 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -125.744977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.744977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.506901 (E_RNA) where: Base-Base interactions energy: -63.108 where: short stacking energy: -45.360 Base-Backbone interact. energy: -0.689 local terms energy: -68.709928 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 6.762 (S_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: 162 Temperature: 1.300000 Total energy: -131.293655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.293655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.895944 (E_RNA) where: Base-Base interactions energy: -77.911 where: short stacking energy: -34.206 Base-Backbone interact. energy: -0.954 local terms energy: -55.031673 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -2.621 Dist. restrs. and SS energy: 2.602 (S_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: 162 Temperature: 1.350000 Total energy: -125.085282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.085282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.041947 (E_RNA) where: Base-Base interactions energy: -80.774 where: short stacking energy: -54.361 Base-Backbone interact. energy: -0.965 local terms energy: -49.302863 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -8.913 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 5.957 (S_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: 163 Temperature: 0.900000 Total energy: -258.241418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.241418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.294727 (E_RNA) where: Base-Base interactions energy: -173.976 where: short stacking energy: -87.172 Base-Backbone interact. energy: 0.735 local terms energy: -93.053395 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -268.976847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.976847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.746280 (E_RNA) where: Base-Base interactions energy: -188.303 where: short stacking energy: -82.659 Base-Backbone interact. energy: -0.446 local terms energy: -87.997209 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 7.769 (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: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -268.703824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.703824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.747930 (E_RNA) where: Base-Base interactions energy: -188.751 where: short stacking energy: -87.420 Base-Backbone interact. energy: -0.455 local terms energy: -85.542246 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -222.239623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.239623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.076211 (E_RNA) where: Base-Base interactions energy: -148.672 where: short stacking energy: -73.328 Base-Backbone interact. energy: -0.065 local terms energy: -79.338947 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -12.319 Dist. restrs. and SS energy: 5.837 (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: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -208.336458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.336458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.418399 (E_RNA) where: Base-Base interactions energy: -138.613 where: short stacking energy: -66.585 Base-Backbone interact. energy: 1.136 local terms energy: -72.941812 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -10.218 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -194.639878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.639878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.591366 (E_RNA) where: Base-Base interactions energy: -118.499 where: short stacking energy: -63.498 Base-Backbone interact. energy: -0.380 local terms energy: -79.711702 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 3.951 (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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -180.860427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.860427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.913343 (E_RNA) where: Base-Base interactions energy: -110.444 where: short stacking energy: -64.698 Base-Backbone interact. energy: 2.518 local terms energy: -73.986836 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -135.639597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.639597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.025501 (E_RNA) where: Base-Base interactions energy: -70.412 where: short stacking energy: -36.766 Base-Backbone interact. energy: -0.596 local terms energy: -66.017499 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -3.799 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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -110.005407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.005407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.059997 (E_RNA) where: Base-Base interactions energy: -49.388 where: short stacking energy: -33.005 Base-Backbone interact. energy: -0.561 local terms energy: -63.110919 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: 3.785 Dist. restrs. and SS energy: 3.055 (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: 163 Temperature: 1.350000 Total energy: -111.787529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.787529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.308521 (E_RNA) where: Base-Base interactions energy: -65.589 where: short stacking energy: -28.136 Base-Backbone interact. energy: -1.222 local terms energy: -51.497304 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: 0.221 tors. eta vs tors. theta energy: 0.404 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -283.009068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.009068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.175109 (E_RNA) where: Base-Base interactions energy: -194.124 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.029 local terms energy: -97.022441 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -259.967660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.967660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.544622 (E_RNA) where: Base-Base interactions energy: -171.169 where: short stacking energy: -89.972 Base-Backbone interact. energy: -0.137 local terms energy: -97.238993 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 8.577 (S_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: 164 Temperature: 1.000000 Total energy: -248.780798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.780798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.502957 (E_RNA) where: Base-Base interactions energy: -167.499 where: short stacking energy: -71.766 Base-Backbone interact. energy: 1.309 local terms energy: -88.312508 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -269.809133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.809133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.482441 (E_RNA) where: Base-Base interactions energy: -183.931 where: short stacking energy: -84.960 Base-Backbone interact. energy: -0.713 local terms energy: -90.837986 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 5.673 (S_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: -222.683367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.683367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.627825 (E_RNA) where: Base-Base interactions energy: -136.153 where: short stacking energy: -66.921 Base-Backbone interact. energy: -1.701 local terms energy: -86.773935 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -13.180 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: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -210.575487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.575487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.568130 (E_RNA) where: Base-Base interactions energy: -128.201 where: short stacking energy: -60.905 Base-Backbone interact. energy: -0.292 local terms energy: -86.074367 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 3.993 (S_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: 164 Temperature: 1.200000 Total energy: -129.980050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.980050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.111950 (E_RNA) where: Base-Base interactions energy: -61.345 where: short stacking energy: -50.665 Base-Backbone interact. energy: -0.133 local terms energy: -72.633194 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -165.745174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.745174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.620098 (E_RNA) where: Base-Base interactions energy: -102.941 where: short stacking energy: -53.612 Base-Backbone interact. energy: -0.298 local terms energy: -65.381632 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 2.875 (S_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: 164 Temperature: 1.300000 Total energy: -110.997831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.997831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.753897 (E_RNA) where: Base-Base interactions energy: -66.109 where: short stacking energy: -34.873 Base-Backbone interact. energy: -0.587 local terms energy: -51.057682 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: 2.226 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -119.401968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.401968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.403326 (E_RNA) where: Base-Base interactions energy: -56.489 where: short stacking energy: -44.458 Base-Backbone interact. energy: -0.242 local terms energy: -66.672928 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -277.847396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.847396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.598470 (E_RNA) where: Base-Base interactions energy: -192.313 where: short stacking energy: -79.901 Base-Backbone interact. energy: -1.009 local terms energy: -91.276645 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -248.285216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.285216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.157399 (E_RNA) where: Base-Base interactions energy: -173.636 where: short stacking energy: -72.535 Base-Backbone interact. energy: 1.861 local terms energy: -83.381969 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -250.325605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.325605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.604386 (E_RNA) where: Base-Base interactions energy: -167.390 where: short stacking energy: -83.346 Base-Backbone interact. energy: -0.154 local terms energy: -92.060436 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -252.430592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.430592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.810347 (E_RNA) where: Base-Base interactions energy: -178.360 where: short stacking energy: -74.504 Base-Backbone interact. energy: 0.057 local terms energy: -80.507012 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 6.380 (S_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: 165 Temperature: 1.100000 Total energy: -211.886409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.886409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.223406 (E_RNA) where: Base-Base interactions energy: -138.800 where: short stacking energy: -62.478 Base-Backbone interact. energy: -0.725 local terms energy: -74.698214 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -5.274 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: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -202.155429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.155429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.049823 (E_RNA) where: Base-Base interactions energy: -124.745 where: short stacking energy: -69.702 Base-Backbone interact. energy: -0.184 local terms energy: -81.120435 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -128.578715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.578715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.669020 (E_RNA) where: Base-Base interactions energy: -55.300 where: short stacking energy: -41.851 Base-Backbone interact. energy: -0.459 local terms energy: -75.910358 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 3.090 (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: 165 Temperature: 1.250000 Total energy: -148.279233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.279233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.841664 (E_RNA) where: Base-Base interactions energy: -80.808 where: short stacking energy: -49.053 Base-Backbone interact. energy: -0.238 local terms energy: -69.796167 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 2.562 (S_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: 165 Temperature: 1.300000 Total energy: -111.282530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.282530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.994330 (E_RNA) where: Base-Base interactions energy: -50.434 where: short stacking energy: -49.862 Base-Backbone interact. energy: 0.263 local terms energy: -71.823332 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 10.712 (S_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: 165 Temperature: 1.350000 Total energy: -113.948912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.948912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.427259 (E_RNA) where: Base-Base interactions energy: -62.421 where: short stacking energy: -43.212 Base-Backbone interact. energy: -0.314 local terms energy: -53.693040 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: 3.168 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: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -279.130927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.130927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.517360 (E_RNA) where: Base-Base interactions energy: -195.196 where: short stacking energy: -91.192 Base-Backbone interact. energy: -0.461 local terms energy: -89.860454 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 6.386 (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: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -242.601470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.601470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.950228 (E_RNA) where: Base-Base interactions energy: -166.700 where: short stacking energy: -66.356 Base-Backbone interact. energy: -0.899 local terms energy: -78.351578 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -9.351 Dist. restrs. and SS energy: 3.349 (S_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: 166 Temperature: 1.000000 Total energy: -261.682262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.682262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.365848 (E_RNA) where: Base-Base interactions energy: -179.602 where: short stacking energy: -78.590 Base-Backbone interact. energy: -0.581 local terms energy: -88.183372 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -237.785557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.785557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.899458 (E_RNA) where: Base-Base interactions energy: -155.246 where: short stacking energy: -73.310 Base-Backbone interact. energy: -0.442 local terms energy: -87.212034 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 5.114 (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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -216.537052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.537052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.198100 (E_RNA) where: Base-Base interactions energy: -138.415 where: short stacking energy: -62.273 Base-Backbone interact. energy: -1.296 local terms energy: -78.487264 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -204.319129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.319129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.210088 (E_RNA) where: Base-Base interactions energy: -132.487 where: short stacking energy: -61.552 Base-Backbone interact. energy: -0.552 local terms energy: -76.170857 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -148.320293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.320293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.938853 (E_RNA) where: Base-Base interactions energy: -92.208 where: short stacking energy: -54.290 Base-Backbone interact. energy: -0.858 local terms energy: -56.873328 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -3.948 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 1.619 (S_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: 166 Temperature: 1.250000 Total energy: -129.890332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.890332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.240394 (E_RNA) where: Base-Base interactions energy: -69.783 where: short stacking energy: -49.686 Base-Backbone interact. energy: -0.116 local terms energy: -62.342115 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -9.609 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -134.528977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.528977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.619603 (E_RNA) where: Base-Base interactions energy: -69.472 where: short stacking energy: -53.656 Base-Backbone interact. energy: 1.657 local terms energy: -70.804370 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -120.785162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.785162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.516618 (E_RNA) where: Base-Base interactions energy: -53.287 where: short stacking energy: -37.892 Base-Backbone interact. energy: -0.335 local terms energy: -68.894444 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -9.624 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -282.954318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.954318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.504033 (E_RNA) where: Base-Base interactions energy: -198.537 where: short stacking energy: -87.212 Base-Backbone interact. energy: -1.049 local terms energy: -89.917553 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -265.243182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.243182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.314713 (E_RNA) where: Base-Base interactions energy: -179.813 where: short stacking energy: -79.292 Base-Backbone interact. energy: -0.808 local terms energy: -91.693372 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 7.072 (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: 167 Temperature: 1.000000 Total energy: -229.061761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.061761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.592187 (E_RNA) where: Base-Base interactions energy: -148.339 where: short stacking energy: -69.103 Base-Backbone interact. energy: -0.538 local terms energy: -82.715580 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 2.530 (S_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: -228.514469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.514469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.485252 (E_RNA) where: Base-Base interactions energy: -151.433 where: short stacking energy: -73.568 Base-Backbone interact. energy: -0.099 local terms energy: -80.953189 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 3.971 (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: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -224.940436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.940436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.673599 (E_RNA) where: Base-Base interactions energy: -148.540 where: short stacking energy: -72.073 Base-Backbone interact. energy: -0.805 local terms energy: -86.327778 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 10.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -184.073887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.073887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.812776 (E_RNA) where: Base-Base interactions energy: -111.420 where: short stacking energy: -58.353 Base-Backbone interact. energy: 0.828 local terms energy: -75.220526 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -8.049 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: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -177.421187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.421187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.557430 (E_RNA) where: Base-Base interactions energy: -107.789 where: short stacking energy: -62.316 Base-Backbone interact. energy: -0.075 local terms energy: -74.693223 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -128.524331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.524331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.022109 (E_RNA) where: Base-Base interactions energy: -67.424 where: short stacking energy: -43.731 Base-Backbone interact. energy: -0.209 local terms energy: -65.389388 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 4.498 (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: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -126.313667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.313667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.395115 (E_RNA) where: Base-Base interactions energy: -64.773 where: short stacking energy: -42.433 Base-Backbone interact. energy: -0.113 local terms energy: -64.508998 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -1.988 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -100.544370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.544370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.055280 (E_RNA) where: Base-Base interactions energy: -45.838 where: short stacking energy: -41.431 Base-Backbone interact. energy: -0.357 local terms energy: -59.860125 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: 0.227 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -283.377371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.377371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.413859 (E_RNA) where: Base-Base interactions energy: -191.130 where: short stacking energy: -83.110 Base-Backbone interact. energy: -1.704 local terms energy: -97.579671 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 7.036 (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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -262.245233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.245233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.263511 (E_RNA) where: Base-Base interactions energy: -170.891 where: short stacking energy: -89.862 Base-Backbone interact. energy: 0.221 local terms energy: -95.592838 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 4.018 (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: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -234.584047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.584047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.895461 (E_RNA) where: Base-Base interactions energy: -145.770 where: short stacking energy: -69.267 Base-Backbone interact. energy: -0.918 local terms energy: -92.206922 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -231.765407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.765407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.629843 (E_RNA) where: Base-Base interactions energy: -157.242 where: short stacking energy: -81.163 Base-Backbone interact. energy: -0.581 local terms energy: -78.807075 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -239.798593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.798593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.192467 (E_RNA) where: Base-Base interactions energy: -158.542 where: short stacking energy: -86.333 Base-Backbone interact. energy: -0.237 local terms energy: -90.413659 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 9.394 (S_DIST_RNA) chem. 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: -163.566038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.566038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.819209 (E_RNA) where: Base-Base interactions energy: -102.286 where: short stacking energy: -51.408 Base-Backbone interact. energy: -0.185 local terms energy: -63.347573 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -11.203 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -8.832 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: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -172.790653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.790653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.308683 (E_RNA) where: Base-Base interactions energy: -98.853 where: short stacking energy: -55.788 Base-Backbone interact. energy: -0.116 local terms energy: -76.339054 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -8.096 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -138.763884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.763884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.590404 (E_RNA) where: Base-Base interactions energy: -71.470 where: short stacking energy: -34.499 Base-Backbone interact. energy: -0.845 local terms energy: -70.275216 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 3.827 (S_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: 168 Temperature: 1.300000 Total energy: -121.428601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.428601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.413203 (E_RNA) where: Base-Base interactions energy: -68.582 where: short stacking energy: -39.995 Base-Backbone interact. energy: -0.421 local terms energy: -59.410281 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -118.554314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.554314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.767032 (E_RNA) where: Base-Base interactions energy: -56.560 where: short stacking energy: -46.317 Base-Backbone interact. energy: 1.927 local terms energy: -67.133591 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -278.961153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.961153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.749043 (E_RNA) where: Base-Base interactions energy: -185.333 where: short stacking energy: -81.550 Base-Backbone interact. energy: -1.223 local terms energy: -99.193542 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -260.690821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.690821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.001767 (E_RNA) where: Base-Base interactions energy: -183.005 where: short stacking energy: -79.667 Base-Backbone interact. energy: -1.072 local terms energy: -83.924839 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -233.392410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.392410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.428493 (E_RNA) where: Base-Base interactions energy: -157.047 where: short stacking energy: -73.349 Base-Backbone interact. energy: -0.796 local terms energy: -77.584805 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 2.036 (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: 169 Temperature: 1.050000 Total energy: -241.028672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.028672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.503059 (E_RNA) where: Base-Base interactions energy: -154.681 where: short stacking energy: -82.909 Base-Backbone interact. energy: -0.985 local terms energy: -88.837731 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -225.916988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.916988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.566171 (E_RNA) where: Base-Base interactions energy: -154.712 where: short stacking energy: -61.742 Base-Backbone interact. energy: -0.385 local terms energy: -75.468808 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 4.649 (S_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: 169 Temperature: 1.150000 Total energy: -184.854668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.854668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.956331 (E_RNA) where: Base-Base interactions energy: -109.096 where: short stacking energy: -55.852 Base-Backbone interact. energy: -0.112 local terms energy: -78.747938 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 3.102 (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: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -181.635070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.635070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.479052 (E_RNA) where: Base-Base interactions energy: -119.417 where: short stacking energy: -55.855 Base-Backbone interact. energy: -0.201 local terms energy: -64.860948 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 2.844 (S_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: 169 Temperature: 1.250000 Total energy: -131.900895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.900895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.483487 (E_RNA) where: Base-Base interactions energy: -69.267 where: short stacking energy: -48.910 Base-Backbone interact. energy: -0.620 local terms energy: -67.597051 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 5.583 (S_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: 169 Temperature: 1.300000 Total energy: -147.804829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.804829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.888103 (E_RNA) where: Base-Base interactions energy: -81.363 where: short stacking energy: -49.624 Base-Backbone interact. energy: 0.596 local terms energy: -71.120560 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 4.083 (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: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -106.721035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.721035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.058981 (E_RNA) where: Base-Base interactions energy: -45.773 where: short stacking energy: -24.801 Base-Backbone interact. energy: -0.471 local terms energy: -66.815181 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -3.132 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -282.954920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.954920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.075470 (E_RNA) where: Base-Base interactions energy: -191.959 where: short stacking energy: -79.669 Base-Backbone interact. energy: -1.892 local terms energy: -95.224514 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -270.091613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.091613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.530639 (E_RNA) where: Base-Base interactions energy: -186.194 where: short stacking energy: -89.999 Base-Backbone interact. energy: -0.111 local terms energy: -90.225467 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 6.439 (S_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: 170 Temperature: 1.000000 Total energy: -255.245469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.245469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.380549 (E_RNA) where: Base-Base interactions energy: -169.287 where: short stacking energy: -89.541 Base-Backbone interact. energy: -0.699 local terms energy: -88.394919 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -231.974405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.974405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.806757 (E_RNA) where: Base-Base interactions energy: -148.519 where: short stacking energy: -94.285 Base-Backbone interact. energy: 1.086 local terms energy: -86.373877 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 1.832 (S_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: 170 Temperature: 1.100000 Total energy: -224.654035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.654035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.409418 (E_RNA) where: Base-Base interactions energy: -156.988 where: short stacking energy: -71.610 Base-Backbone interact. energy: -0.021 local terms energy: -73.400391 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 5.755 (S_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: 170 Temperature: 1.150000 Total energy: -194.429754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.429754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.733574 (E_RNA) where: Base-Base interactions energy: -116.352 where: short stacking energy: -66.232 Base-Backbone interact. energy: -0.051 local terms energy: -82.330797 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -191.826979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.826979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.197236 (E_RNA) where: Base-Base interactions energy: -98.221 where: short stacking energy: -63.462 Base-Backbone interact. energy: -0.406 local terms energy: -94.570146 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -18.951 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: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -122.097951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.097951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.464442 (E_RNA) where: Base-Base interactions energy: -56.515 where: short stacking energy: -55.474 Base-Backbone interact. energy: -0.195 local terms energy: -69.754554 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -9.981 Dist. restrs. and SS energy: 4.366 (S_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: 170 Temperature: 1.300000 Total energy: -113.021020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.021020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.465368 (E_RNA) where: Base-Base interactions energy: -51.813 where: short stacking energy: -35.744 Base-Backbone interact. energy: -0.177 local terms energy: -62.475820 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -117.802667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.802667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.718997 (E_RNA) where: Base-Base interactions energy: -59.289 where: short stacking energy: -39.252 Base-Backbone interact. energy: -0.187 local terms energy: -62.243610 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: 1.125 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -278.583001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.583001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.569773 (E_RNA) where: Base-Base interactions energy: -193.590 where: short stacking energy: -86.642 Base-Backbone interact. energy: -0.339 local terms energy: -89.640448 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -253.138673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.138673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.183702 (E_RNA) where: Base-Base interactions energy: -162.524 where: short stacking energy: -82.790 Base-Backbone interact. energy: 0.728 local terms energy: -94.388086 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -269.560843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.560843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.801181 (E_RNA) where: Base-Base interactions energy: -179.489 where: short stacking energy: -85.072 Base-Backbone interact. energy: -0.850 local terms energy: -95.461783 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -237.069047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.069047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.284156 (E_RNA) where: Base-Base interactions energy: -154.202 where: short stacking energy: -70.182 Base-Backbone interact. energy: 0.278 local terms energy: -86.360851 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -230.039942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.039942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.952725 (E_RNA) where: Base-Base interactions energy: -140.795 where: short stacking energy: -78.117 Base-Backbone interact. energy: -0.234 local terms energy: -91.924522 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -194.385924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.385924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.491628 (E_RNA) where: Base-Base interactions energy: -115.600 where: short stacking energy: -66.013 Base-Backbone interact. energy: -0.004 local terms energy: -79.888215 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -163.942752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.942752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.556978 (E_RNA) where: Base-Base interactions energy: -97.456 where: short stacking energy: -64.987 Base-Backbone interact. energy: -1.057 local terms energy: -69.043744 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -107.039088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.039088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.304972 (E_RNA) where: Base-Base interactions energy: -52.208 where: short stacking energy: -36.995 Base-Backbone interact. energy: 1.361 local terms energy: -58.457773 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: 0.089 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -132.590257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.590257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.118507 (E_RNA) where: Base-Base interactions energy: -59.151 where: short stacking energy: -48.608 Base-Backbone interact. energy: -0.102 local terms energy: -76.865654 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -17.387 Dist. restrs. and SS energy: 3.528 (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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -109.606986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.606986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.626570 (E_RNA) where: Base-Base interactions energy: -45.158 where: short stacking energy: -22.958 Base-Backbone interact. energy: 0.576 local terms energy: -67.044947 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -9.086 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: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -277.962772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.962772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.020452 (E_RNA) where: Base-Base interactions energy: -192.324 where: short stacking energy: -80.624 Base-Backbone interact. energy: -0.483 local terms energy: -91.213273 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -250.334287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.334287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.851869 (E_RNA) where: Base-Base interactions energy: -166.886 where: short stacking energy: -75.017 Base-Backbone interact. energy: -1.413 local terms energy: -84.553566 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -17.583 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: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -248.062465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.062465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.743792 (E_RNA) where: Base-Base interactions energy: -166.796 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.456 local terms energy: -87.491946 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 6.681 (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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -219.044320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.044320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.980348 (E_RNA) where: Base-Base interactions energy: -159.199 where: short stacking energy: -71.552 Base-Backbone interact. energy: -0.202 local terms energy: -64.578614 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -10.645 Dist. restrs. and SS energy: 4.936 (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: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -224.065724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.065724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.474759 (E_RNA) where: Base-Base interactions energy: -132.225 where: short stacking energy: -76.915 Base-Backbone interact. energy: -0.105 local terms energy: -93.144674 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -192.775723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.775723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.608072 (E_RNA) where: Base-Base interactions energy: -110.937 where: short stacking energy: -57.325 Base-Backbone interact. energy: -0.531 local terms energy: -83.140388 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -164.679336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.679336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.149063 (E_RNA) where: Base-Base interactions energy: -98.813 where: short stacking energy: -55.224 Base-Backbone interact. energy: -0.091 local terms energy: -71.245065 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -133.747610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.747610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.858123 (E_RNA) where: Base-Base interactions energy: -66.588 where: short stacking energy: -52.221 Base-Backbone interact. energy: -0.345 local terms energy: -71.925624 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -131.771541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.771541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.303896 (E_RNA) where: Base-Base interactions energy: -83.218 where: short stacking energy: -38.445 Base-Backbone interact. energy: -0.342 local terms energy: -49.744733 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -7.977 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: 0.063 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -112.829427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.829427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.398285 (E_RNA) where: Base-Base interactions energy: -49.302 where: short stacking energy: -34.130 Base-Backbone interact. energy: 0.160 local terms energy: -66.255629 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 2.569 (S_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: 173 Temperature: 0.900000 Total energy: -276.678967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.678967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.651065 (E_RNA) where: Base-Base interactions energy: -184.373 where: short stacking energy: -82.106 Base-Backbone interact. energy: -0.594 local terms energy: -97.684302 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -271.761664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.761664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.088268 (E_RNA) where: Base-Base interactions energy: -187.248 where: short stacking energy: -90.832 Base-Backbone interact. energy: -0.747 local terms energy: -91.093151 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -251.525283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.525283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.586356 (E_RNA) where: Base-Base interactions energy: -168.391 where: short stacking energy: -84.828 Base-Backbone interact. energy: -0.312 local terms energy: -84.883230 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -232.909686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.909686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.844023 (E_RNA) where: Base-Base interactions energy: -153.243 where: short stacking energy: -64.467 Base-Backbone interact. energy: -0.820 local terms energy: -84.780928 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 5.934 (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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -231.319156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.319156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.100304 (E_RNA) where: Base-Base interactions energy: -149.729 where: short stacking energy: -94.675 Base-Backbone interact. energy: -0.094 local terms energy: -85.276775 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 3.781 (S_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: -191.655065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.655065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.776712 (E_RNA) where: Base-Base interactions energy: -123.976 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.334 local terms energy: -70.466674 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -162.127896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.127896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.134024 (E_RNA) where: Base-Base interactions energy: -95.739 where: short stacking energy: -61.154 Base-Backbone interact. energy: -0.378 local terms energy: -71.016926 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -13.268 Dist. restrs. and SS energy: 5.006 (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: 173 Temperature: 1.250000 Total energy: -146.244447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.244447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.527484 (E_RNA) where: Base-Base interactions energy: -83.943 where: short stacking energy: -34.949 Base-Backbone interact. energy: 0.814 local terms energy: -66.398465 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 3.283 (S_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: 173 Temperature: 1.300000 Total energy: -130.138720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.138720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.583868 (E_RNA) where: Base-Base interactions energy: -59.570 where: short stacking energy: -51.523 Base-Backbone interact. energy: 1.588 local terms energy: -74.601630 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 2.445 (S_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: 173 Temperature: 1.350000 Total energy: -110.506419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.506419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.836034 (E_RNA) where: Base-Base interactions energy: -58.509 where: short stacking energy: -34.448 Base-Backbone interact. energy: -0.174 local terms energy: -58.153569 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -4.811 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -267.798766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.798766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.790431 (E_RNA) where: Base-Base interactions energy: -184.096 where: short stacking energy: -91.489 Base-Backbone interact. energy: -0.273 local terms energy: -90.421139 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 6.992 (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: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -272.203156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.203156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.231806 (E_RNA) where: Base-Base interactions energy: -180.114 where: short stacking energy: -83.797 Base-Backbone interact. energy: -0.883 local terms energy: -97.235244 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 6.029 (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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -248.384702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.384702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.169671 (E_RNA) where: Base-Base interactions energy: -166.023 where: short stacking energy: -80.995 Base-Backbone interact. energy: -0.183 local terms energy: -84.964550 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 2.785 (S_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: 174 Temperature: 1.050000 Total energy: -249.012635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.012635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342862 (E_RNA) where: Base-Base interactions energy: -166.702 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.935 local terms energy: -84.706564 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 3.330 (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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -225.802455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.802455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.252078 (E_RNA) where: Base-Base interactions energy: -138.470 where: short stacking energy: -77.671 Base-Backbone interact. energy: -0.146 local terms energy: -88.636807 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -181.626989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.626989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.817469 (E_RNA) where: Base-Base interactions energy: -118.186 where: short stacking energy: -48.384 Base-Backbone interact. energy: -0.365 local terms energy: -67.266131 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -9.744 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -163.421126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.421126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.800879 (E_RNA) where: Base-Base interactions energy: -89.905 where: short stacking energy: -58.014 Base-Backbone interact. energy: 0.014 local terms energy: -80.910352 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -159.512728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.512728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.493844 (E_RNA) where: Base-Base interactions energy: -92.518 where: short stacking energy: -52.741 Base-Backbone interact. energy: -0.543 local terms energy: -69.432757 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -129.967711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.967711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.641690 (E_RNA) where: Base-Base interactions energy: -78.897 where: short stacking energy: -45.593 Base-Backbone interact. energy: -0.366 local terms energy: -53.379214 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 2.674 (S_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: 174 Temperature: 1.350000 Total energy: -109.357446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.357446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.957741 (E_RNA) where: Base-Base interactions energy: -44.391 where: short stacking energy: -22.481 Base-Backbone interact. energy: 0.552 local terms energy: -68.117886 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: 0.921 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -268.646503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.646503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.681028 (E_RNA) where: Base-Base interactions energy: -177.376 where: short stacking energy: -91.214 Base-Backbone interact. energy: -0.018 local terms energy: -100.287189 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 9.035 (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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -246.783828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.783828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.615743 (E_RNA) where: Base-Base interactions energy: -166.335 where: short stacking energy: -68.566 Base-Backbone interact. energy: -0.824 local terms energy: -83.456561 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 3.832 (S_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: -253.531954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.531954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.803892 (E_RNA) where: Base-Base interactions energy: -174.258 where: short stacking energy: -77.524 Base-Backbone interact. energy: -0.310 local terms energy: -84.236524 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -233.692563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.692563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.417957 (E_RNA) where: Base-Base interactions energy: -148.952 where: short stacking energy: -85.583 Base-Backbone interact. energy: -0.192 local terms energy: -85.273591 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -229.766833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.766833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.005641 (E_RNA) where: Base-Base interactions energy: -162.277 where: short stacking energy: -71.395 Base-Backbone interact. energy: -0.371 local terms energy: -75.357630 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 8.239 (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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -187.940696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.940696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.449656 (E_RNA) where: Base-Base interactions energy: -121.102 where: short stacking energy: -60.597 Base-Backbone interact. energy: -0.285 local terms energy: -73.063299 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -142.074235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.074235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.005231 (E_RNA) where: Base-Base interactions energy: -78.552 where: short stacking energy: -42.202 Base-Backbone interact. energy: -0.194 local terms energy: -68.258894 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -145.210621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.210621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.808167 (E_RNA) where: Base-Base interactions energy: -81.902 where: short stacking energy: -48.766 Base-Backbone interact. energy: -0.562 local terms energy: -65.344868 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -7.124 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -119.741003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.741003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.273635 (E_RNA) where: Base-Base interactions energy: -61.320 where: short stacking energy: -34.673 Base-Backbone interact. energy: -0.797 local terms energy: -59.156862 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -87.021385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.021385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.934677 (E_RNA) where: Base-Base interactions energy: -31.589 where: short stacking energy: -24.531 Base-Backbone interact. energy: -0.310 local terms energy: -56.035729 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -2.612 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -254.699178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.699178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.903837 (E_RNA) where: Base-Base interactions energy: -171.203 where: short stacking energy: -73.309 Base-Backbone interact. energy: 0.091 local terms energy: -86.791105 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -251.900428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.900428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.257469 (E_RNA) where: Base-Base interactions energy: -167.494 where: short stacking energy: -81.617 Base-Backbone interact. energy: -0.326 local terms energy: -93.437810 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 9.357 (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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -261.317849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.317849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.266582 (E_RNA) where: Base-Base interactions energy: -180.679 where: short stacking energy: -76.673 Base-Backbone interact. energy: 1.441 local terms energy: -89.027950 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 6.949 (S_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: 176 Temperature: 1.050000 Total energy: -235.614358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.614358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.589760 (E_RNA) where: Base-Base interactions energy: -141.129 where: short stacking energy: -88.644 Base-Backbone interact. energy: -0.024 local terms energy: -96.437541 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -24.168 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: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -206.964053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.964053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.500276 (E_RNA) where: Base-Base interactions energy: -144.424 where: short stacking energy: -62.244 Base-Backbone interact. energy: -0.740 local terms energy: -70.336617 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -8.219 Dist. restrs. and SS energy: 8.536 (S_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: -194.311571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.311571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.798460 (E_RNA) where: Base-Base interactions energy: -142.040 where: short stacking energy: -62.488 Base-Backbone interact. energy: -0.336 local terms energy: -60.422424 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -168.262755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.262755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.480562 (E_RNA) where: Base-Base interactions energy: -102.671 where: short stacking energy: -63.860 Base-Backbone interact. energy: -0.334 local terms energy: -67.475462 where: bonds (distance) C4'-P energy: -9.492 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 2.218 (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: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -138.253321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.253321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.048716 (E_RNA) where: Base-Base interactions energy: -72.190 where: short stacking energy: -40.757 Base-Backbone interact. energy: -0.090 local terms energy: -71.768826 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 5.795 (S_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: 176 Temperature: 1.300000 Total energy: -110.370288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.370288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.545536 (E_RNA) where: Base-Base interactions energy: -51.920 where: short stacking energy: -36.908 Base-Backbone interact. energy: -0.861 local terms energy: -65.763999 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -116.193124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.193124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.882250 (E_RNA) where: Base-Base interactions energy: -53.176 where: short stacking energy: -44.114 Base-Backbone interact. energy: 0.433 local terms energy: -68.138928 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -265.857653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.857653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.734658 (E_RNA) where: Base-Base interactions energy: -179.276 where: short stacking energy: -82.396 Base-Backbone interact. energy: -1.358 local terms energy: -89.100057 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 3.877 (S_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: 177 Temperature: 0.950000 Total energy: -275.817309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.817309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.818583 (E_RNA) where: Base-Base interactions energy: -185.540 where: short stacking energy: -86.401 Base-Backbone interact. energy: -0.505 local terms energy: -95.773041 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -251.892889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.892889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.452934 (E_RNA) where: Base-Base interactions energy: -180.057 where: short stacking energy: -73.415 Base-Backbone interact. energy: -0.863 local terms energy: -79.532930 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 8.560 (S_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: 177 Temperature: 1.050000 Total energy: -236.291241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.291241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.190753 (E_RNA) where: Base-Base interactions energy: -147.605 where: short stacking energy: -81.225 Base-Backbone interact. energy: -0.348 local terms energy: -91.237002 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 2.900 (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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -196.007782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.007782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.490933 (E_RNA) where: Base-Base interactions energy: -129.081 where: short stacking energy: -71.786 Base-Backbone interact. energy: -0.308 local terms energy: -70.101433 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -10.257 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -196.089949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.089949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.321961 (E_RNA) where: Base-Base interactions energy: -126.370 where: short stacking energy: -57.679 Base-Backbone interact. energy: 0.331 local terms energy: -75.283520 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -166.649207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.649207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.269813 (E_RNA) where: Base-Base interactions energy: -104.905 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.372 local terms energy: -64.993077 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 3.621 (S_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: 177 Temperature: 1.250000 Total energy: -133.836640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.836640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.500705 (E_RNA) where: Base-Base interactions energy: -76.737 where: short stacking energy: -45.043 Base-Backbone interact. energy: 0.716 local terms energy: -64.479796 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 6.664 (S_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: 177 Temperature: 1.300000 Total energy: -125.578283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.578283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.736417 (E_RNA) where: Base-Base interactions energy: -58.655 where: short stacking energy: -45.418 Base-Backbone interact. energy: -0.354 local terms energy: -69.727618 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 3.158 (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: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -113.925322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.925322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.816193 (E_RNA) where: Base-Base interactions energy: -45.410 where: short stacking energy: -29.917 Base-Backbone interact. energy: -0.945 local terms energy: -69.461254 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -278.020021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.020021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.616345 (E_RNA) where: Base-Base interactions energy: -192.856 where: short stacking energy: -89.659 Base-Backbone interact. energy: -0.897 local terms energy: -90.862674 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -245.767338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.767338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.438209 (E_RNA) where: Base-Base interactions energy: -162.854 where: short stacking energy: -63.446 Base-Backbone interact. energy: -0.446 local terms energy: -85.138862 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 2.671 (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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -256.541043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.541043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.469521 (E_RNA) where: Base-Base interactions energy: -180.315 where: short stacking energy: -80.604 Base-Backbone interact. energy: -0.667 local terms energy: -81.486988 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -241.752086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.752086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.302422 (E_RNA) where: Base-Base interactions energy: -155.084 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.018 local terms energy: -90.200067 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -197.317172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.317172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.272705 (E_RNA) where: Base-Base interactions energy: -125.500 where: short stacking energy: -61.059 Base-Backbone interact. energy: -0.500 local terms energy: -76.272788 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -9.177 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -184.462011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.462011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.514107 (E_RNA) where: Base-Base interactions energy: -107.459 where: short stacking energy: -61.334 Base-Backbone interact. energy: -0.037 local terms energy: -80.017599 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 3.052 (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: 178 Temperature: 1.200000 Total energy: -176.125543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.125543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.834914 (E_RNA) where: Base-Base interactions energy: -101.658 where: short stacking energy: -59.096 Base-Backbone interact. energy: -0.691 local terms energy: -76.485269 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -143.172868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.172868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.993560 (E_RNA) where: Base-Base interactions energy: -87.606 where: short stacking energy: -42.521 Base-Backbone interact. energy: 0.855 local terms energy: -65.243406 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -2.868 Dist. restrs. and SS energy: 8.821 (S_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: 178 Temperature: 1.300000 Total energy: -118.957183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.957183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.669133 (E_RNA) where: Base-Base interactions energy: -50.023 where: short stacking energy: -42.854 Base-Backbone interact. energy: 1.853 local terms energy: -77.499394 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -119.816115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.816115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.489338 (E_RNA) where: Base-Base interactions energy: -58.580 where: short stacking energy: -36.601 Base-Backbone interact. energy: 0.817 local terms energy: -65.725679 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -278.606989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.606989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.703925 (E_RNA) where: Base-Base interactions energy: -192.147 where: short stacking energy: -84.190 Base-Backbone interact. energy: 0.244 local terms energy: -91.800594 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -272.759616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.759616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.116586 (E_RNA) where: Base-Base interactions energy: -193.127 where: short stacking energy: -84.194 Base-Backbone interact. energy: -1.333 local terms energy: -84.656365 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 6.357 (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: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -245.774854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.774854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.901540 (E_RNA) where: Base-Base interactions energy: -162.306 where: short stacking energy: -81.505 Base-Backbone interact. energy: -0.005 local terms energy: -87.590333 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 4.127 (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: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -262.159606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.159606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.359267 (E_RNA) where: Base-Base interactions energy: -170.599 where: short stacking energy: -93.768 Base-Backbone interact. energy: -0.002 local terms energy: -92.758016 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -25.742 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: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -187.055124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.055124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.346464 (E_RNA) where: Base-Base interactions energy: -110.225 where: short stacking energy: -65.722 Base-Backbone interact. energy: 0.522 local terms energy: -81.643811 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 4.291 (S_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: -208.391318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.391318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.360860 (E_RNA) where: Base-Base interactions energy: -125.742 where: short stacking energy: -67.391 Base-Backbone interact. energy: -0.218 local terms energy: -86.400334 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -182.389383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.389383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.634560 (E_RNA) where: Base-Base interactions energy: -112.012 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.435 local terms energy: -74.187717 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 4.245 (S_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: 179 Temperature: 1.250000 Total energy: -136.304926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.304926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.857183 (E_RNA) where: Base-Base interactions energy: -78.556 where: short stacking energy: -42.277 Base-Backbone interact. energy: -0.528 local terms energy: -61.772618 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -10.625 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -110.184744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.184744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.295893 (E_RNA) where: Base-Base interactions energy: -48.403 where: short stacking energy: -31.605 Base-Backbone interact. energy: 0.785 local terms energy: -63.677956 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -118.189053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.189053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.843920 (E_RNA) where: Base-Base interactions energy: -70.244 where: short stacking energy: -40.654 Base-Backbone interact. energy: 0.546 local terms energy: -56.146666 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -273.472523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.472523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.013572 (E_RNA) where: Base-Base interactions energy: -189.115 where: short stacking energy: -82.022 Base-Backbone interact. energy: -3.520 local terms energy: -87.377724 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 6.541 (S_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: 180 Temperature: 0.950000 Total energy: -269.511785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.511785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.486911 (E_RNA) where: Base-Base interactions energy: -191.268 where: short stacking energy: -78.485 Base-Backbone interact. energy: -0.778 local terms energy: -83.441148 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -234.048239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.048239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.001700 (E_RNA) where: Base-Base interactions energy: -148.202 where: short stacking energy: -82.158 Base-Backbone interact. energy: -0.239 local terms energy: -87.560145 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -20.129 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: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -246.765495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.765495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.769024 (E_RNA) where: Base-Base interactions energy: -156.936 where: short stacking energy: -76.540 Base-Backbone interact. energy: -0.305 local terms energy: -90.528170 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -213.048804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.048804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.112101 (E_RNA) where: Base-Base interactions energy: -138.696 where: short stacking energy: -79.871 Base-Backbone interact. energy: -0.593 local terms energy: -74.823082 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -175.094654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.094654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.442694 (E_RNA) where: Base-Base interactions energy: -96.082 where: short stacking energy: -59.546 Base-Backbone interact. energy: -1.220 local terms energy: -83.140784 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -168.607781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.607781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.176316 (E_RNA) where: Base-Base interactions energy: -100.978 where: short stacking energy: -43.638 Base-Backbone interact. energy: -0.958 local terms energy: -70.240484 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 3.569 (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: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -129.472434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.472434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.235833 (E_RNA) where: Base-Base interactions energy: -71.707 where: short stacking energy: -35.106 Base-Backbone interact. energy: -0.139 local terms energy: -60.390118 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: 1.137 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -113.622020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.622020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.993925 (E_RNA) where: Base-Base interactions energy: -49.668 where: short stacking energy: -46.102 Base-Backbone interact. energy: 0.935 local terms energy: -72.260299 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 7.372 (S_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: 180 Temperature: 1.350000 Total energy: -101.840786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.840786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.161243 (E_RNA) where: Base-Base interactions energy: -40.370 where: short stacking energy: -23.519 Base-Backbone interact. energy: -0.212 local terms energy: -64.578919 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: 0.368 Dist. restrs. and SS energy: 3.320 (S_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: 181 Temperature: 0.900000 Total energy: -280.278512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.278512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.269831 (E_RNA) where: Base-Base interactions energy: -191.142 where: short stacking energy: -85.520 Base-Backbone interact. energy: -1.216 local terms energy: -94.911680 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 6.991 (S_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: 181 Temperature: 0.950000 Total energy: -279.714557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.714557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.610824 (E_RNA) where: Base-Base interactions energy: -194.639 where: short stacking energy: -84.255 Base-Backbone interact. energy: -1.375 local terms energy: -90.596058 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -247.478262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.478262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.317354 (E_RNA) where: Base-Base interactions energy: -154.910 where: short stacking energy: -88.663 Base-Backbone interact. energy: -1.124 local terms energy: -92.282825 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.839 (S_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: 181 Temperature: 1.050000 Total energy: -236.994739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.994739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.368616 (E_RNA) where: Base-Base interactions energy: -160.608 where: short stacking energy: -66.185 Base-Backbone interact. energy: -0.348 local terms energy: -79.412184 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -11.574 Dist. restrs. and SS energy: 3.374 (S_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: 181 Temperature: 1.100000 Total energy: -201.198559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.198559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.044485 (E_RNA) where: Base-Base interactions energy: -127.094 where: short stacking energy: -66.352 Base-Backbone interact. energy: 0.645 local terms energy: -76.595315 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -12.562 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: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -180.645488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.645488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.902315 (E_RNA) where: Base-Base interactions energy: -109.581 where: short stacking energy: -61.678 Base-Backbone interact. energy: -1.033 local terms energy: -72.288819 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -15.173 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: 181 Temperature: 1.200000 Total energy: -192.472459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.472459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.150257 (E_RNA) where: Base-Base interactions energy: -130.512 where: short stacking energy: -49.195 Base-Backbone interact. energy: -0.730 local terms energy: -68.907697 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -137.192013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.192013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.211296 (E_RNA) where: Base-Base interactions energy: -81.856 where: short stacking energy: -40.011 Base-Backbone interact. energy: -0.430 local terms energy: -59.925756 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 5.019 (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: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -126.651854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.651854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.894701 (E_RNA) where: Base-Base interactions energy: -67.573 where: short stacking energy: -43.845 Base-Backbone interact. energy: -0.107 local terms energy: -61.214699 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -2.117 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 2.243 (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: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -113.008375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.008375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.040881 (E_RNA) where: Base-Base interactions energy: -54.468 where: short stacking energy: -35.118 Base-Backbone interact. energy: -0.295 local terms energy: -61.278584 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: 3.033 (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: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -281.938474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.938474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.912924 (E_RNA) where: Base-Base interactions energy: -202.844 where: short stacking energy: -88.362 Base-Backbone interact. energy: -1.058 local terms energy: -86.010468 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 7.974 (S_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: 182 Temperature: 0.950000 Total energy: -267.434087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.434087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.698365 (E_RNA) where: Base-Base interactions energy: -182.943 where: short stacking energy: -78.282 Base-Backbone interact. energy: -0.031 local terms energy: -89.725073 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -16.961 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -237.877249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.877249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.995652 (E_RNA) where: Base-Base interactions energy: -150.731 where: short stacking energy: -74.517 Base-Backbone interact. energy: -0.127 local terms energy: -89.137111 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -17.204 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: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -227.208535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.208535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.376943 (E_RNA) where: Base-Base interactions energy: -135.511 where: short stacking energy: -84.170 Base-Backbone interact. energy: -0.024 local terms energy: -92.842157 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 1.168 (S_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: 182 Temperature: 1.100000 Total energy: -217.071581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.071581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.451241 (E_RNA) where: Base-Base interactions energy: -140.898 where: short stacking energy: -73.204 Base-Backbone interact. energy: -0.753 local terms energy: -80.800455 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -194.216512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.216512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.086215 (E_RNA) where: Base-Base interactions energy: -122.448 where: short stacking energy: -71.647 Base-Backbone interact. energy: -0.727 local terms energy: -74.911256 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 3.870 (S_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: 182 Temperature: 1.200000 Total energy: -174.275481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.275481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.315996 (E_RNA) where: Base-Base interactions energy: -115.417 where: short stacking energy: -56.053 Base-Backbone interact. energy: -0.804 local terms energy: -62.094952 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 4.041 (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: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -139.513237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.513237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.536513 (E_RNA) where: Base-Base interactions energy: -73.193 where: short stacking energy: -50.445 Base-Backbone interact. energy: -0.135 local terms energy: -69.207842 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -127.003073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.003073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.087170 (E_RNA) where: Base-Base interactions energy: -55.693 where: short stacking energy: -39.556 Base-Backbone interact. energy: -0.419 local terms energy: -72.974753 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -4.577 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: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -111.899947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.899947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.727617 (E_RNA) where: Base-Base interactions energy: -53.970 where: short stacking energy: -40.574 Base-Backbone interact. energy: -0.275 local terms energy: -59.482105 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -4.080 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: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -276.366921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.366921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.623481 (E_RNA) where: Base-Base interactions energy: -198.422 where: short stacking energy: -83.601 Base-Backbone interact. energy: -0.176 local terms energy: -86.025172 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -259.778889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.778889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.645277 (E_RNA) where: Base-Base interactions energy: -173.489 where: short stacking energy: -92.400 Base-Backbone interact. energy: -0.015 local terms energy: -90.141877 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 3.866 (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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -228.492260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.492260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.990633 (E_RNA) where: Base-Base interactions energy: -152.904 where: short stacking energy: -80.886 Base-Backbone interact. energy: 1.524 local terms energy: -80.611062 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 3.498 (S_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: 183 Temperature: 1.050000 Total energy: -222.401102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.401102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.514270 (E_RNA) where: Base-Base interactions energy: -150.557 where: short stacking energy: -64.708 Base-Backbone interact. energy: 0.251 local terms energy: -79.207664 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -227.582231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.582231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.581774 (E_RNA) where: Base-Base interactions energy: -135.785 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.189 local terms energy: -93.607813 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -20.875 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: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -189.962481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.962481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.770295 (E_RNA) where: Base-Base interactions energy: -119.768 where: short stacking energy: -54.355 Base-Backbone interact. energy: -0.952 local terms energy: -71.050416 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -8.403 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: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -165.826199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.826199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.606287 (E_RNA) where: Base-Base interactions energy: -86.447 where: short stacking energy: -40.853 Base-Backbone interact. energy: 0.467 local terms energy: -82.626363 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 2.780 (S_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: 183 Temperature: 1.250000 Total energy: -134.222388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.222388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.364361 (E_RNA) where: Base-Base interactions energy: -64.741 where: short stacking energy: -49.166 Base-Backbone interact. energy: -0.140 local terms energy: -71.483525 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -147.621131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.621131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.379730 (E_RNA) where: Base-Base interactions energy: -80.728 where: short stacking energy: -52.248 Base-Backbone interact. energy: 0.187 local terms energy: -76.839093 where: bonds (distance) C4'-P energy: -9.445 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 9.759 (S_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: 183 Temperature: 1.350000 Total energy: -98.885821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.885821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.037850 (E_RNA) where: Base-Base interactions energy: -47.505 where: short stacking energy: -28.609 Base-Backbone interact. energy: -1.134 local terms energy: -56.399147 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -8.829 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: 1.551 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -258.752130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.752130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.100588 (E_RNA) where: Base-Base interactions energy: -172.366 where: short stacking energy: -87.289 Base-Backbone interact. energy: -1.056 local terms energy: -89.678649 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 4.348 (S_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: 184 Temperature: 0.950000 Total energy: -276.689403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.689403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.213105 (E_RNA) where: Base-Base interactions energy: -200.549 where: short stacking energy: -92.155 Base-Backbone interact. energy: -0.093 local terms energy: -86.571851 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 10.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -246.642438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.642438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.273193 (E_RNA) where: Base-Base interactions energy: -159.190 where: short stacking energy: -86.604 Base-Backbone interact. energy: -0.159 local terms energy: -92.924381 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 5.631 (S_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: 184 Temperature: 1.050000 Total energy: -214.640902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.640902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.952639 (E_RNA) where: Base-Base interactions energy: -139.994 where: short stacking energy: -71.554 Base-Backbone interact. energy: 3.325 local terms energy: -81.283892 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -252.209976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.209976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.564933 (E_RNA) where: Base-Base interactions energy: -164.230 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.654 local terms energy: -88.681239 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -190.470421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.470421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.211493 (E_RNA) where: Base-Base interactions energy: -107.045 where: short stacking energy: -70.878 Base-Backbone interact. energy: 1.644 local terms energy: -89.810165 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -169.165369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.165369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.392821 (E_RNA) where: Base-Base interactions energy: -93.184 where: short stacking energy: -53.573 Base-Backbone interact. energy: -0.262 local terms energy: -78.947572 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 3.227 (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: 184 Temperature: 1.250000 Total energy: -136.901774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.901774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.721915 (E_RNA) where: Base-Base interactions energy: -69.840 where: short stacking energy: -46.484 Base-Backbone interact. energy: 0.631 local terms energy: -69.513155 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -9.392 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -141.652295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.652295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.407817 (E_RNA) where: Base-Base interactions energy: -70.733 where: short stacking energy: -39.595 Base-Backbone interact. energy: -0.602 local terms energy: -75.073781 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -123.842525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.842525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.058209 (E_RNA) where: Base-Base interactions energy: -72.095 where: short stacking energy: -53.630 Base-Backbone interact. energy: 0.520 local terms energy: -53.483200 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -8.680 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -3.603 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -260.104964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.104964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.850527 (E_RNA) where: Base-Base interactions energy: -163.416 where: short stacking energy: -77.554 Base-Backbone interact. energy: -0.555 local terms energy: -99.879571 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -273.902003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.902003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.016724 (E_RNA) where: Base-Base interactions energy: -193.888 where: short stacking energy: -78.682 Base-Backbone interact. energy: 0.577 local terms energy: -88.705790 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 8.115 (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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -235.681747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.681747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.426073 (E_RNA) where: Base-Base interactions energy: -153.620 where: short stacking energy: -81.758 Base-Backbone interact. energy: -0.521 local terms energy: -87.285584 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 5.744 (S_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: 185 Temperature: 1.050000 Total energy: -249.177663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.177663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.326840 (E_RNA) where: Base-Base interactions energy: -170.105 where: short stacking energy: -84.292 Base-Backbone interact. energy: -0.192 local terms energy: -83.030314 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 4.149 (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: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -202.651897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.651897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.184132 (E_RNA) where: Base-Base interactions energy: -130.959 where: short stacking energy: -68.466 Base-Backbone interact. energy: -0.653 local terms energy: -76.571181 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -175.389418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.389418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.738835 (E_RNA) where: Base-Base interactions energy: -103.406 where: short stacking energy: -61.276 Base-Backbone interact. energy: -0.201 local terms energy: -75.131363 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -158.455883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.455883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.373008 (E_RNA) where: Base-Base interactions energy: -90.721 where: short stacking energy: -50.761 Base-Backbone interact. energy: 0.027 local terms energy: -71.679757 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 3.917 (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: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -159.743083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.743083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.088987 (E_RNA) where: Base-Base interactions energy: -100.037 where: short stacking energy: -59.950 Base-Backbone interact. energy: -0.037 local terms energy: -65.015027 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 5.346 (S_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: 185 Temperature: 1.300000 Total energy: -121.721542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.721542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.598242 (E_RNA) where: Base-Base interactions energy: -56.767 where: short stacking energy: -47.272 Base-Backbone interact. energy: -1.061 local terms energy: -65.770830 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 1.877 (S_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: 185 Temperature: 1.350000 Total energy: -112.249878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.249878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.372880 (E_RNA) where: Base-Base interactions energy: -54.543 where: short stacking energy: -36.600 Base-Backbone interact. energy: 0.498 local terms energy: -62.327922 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 4.123 (S_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: 186 Temperature: 0.900000 Total energy: -271.522632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.522632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.971272 (E_RNA) where: Base-Base interactions energy: -193.362 where: short stacking energy: -80.258 Base-Backbone interact. energy: -0.324 local terms energy: -85.285287 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -271.554056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.554056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.317851 (E_RNA) where: Base-Base interactions energy: -176.410 where: short stacking energy: -89.443 Base-Backbone interact. energy: -0.015 local terms energy: -99.893498 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -240.918867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.918867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.059043 (E_RNA) where: Base-Base interactions energy: -163.096 where: short stacking energy: -78.217 Base-Backbone interact. energy: -0.233 local terms energy: -81.730326 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -229.267647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.267647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.970696 (E_RNA) where: Base-Base interactions energy: -148.244 where: short stacking energy: -76.899 Base-Backbone interact. energy: -0.155 local terms energy: -87.572423 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 6.703 (S_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: -204.063835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.063835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.797277 (E_RNA) where: Base-Base interactions energy: -130.635 where: short stacking energy: -50.771 Base-Backbone interact. energy: -0.531 local terms energy: -75.631174 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -6.091 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: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -145.180079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.180079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.108483 (E_RNA) where: Base-Base interactions energy: -74.917 where: short stacking energy: -38.731 Base-Backbone interact. energy: 0.561 local terms energy: -74.752050 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 3.928 (S_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: 186 Temperature: 1.200000 Total energy: -160.976084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.976084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.101481 (E_RNA) where: Base-Base interactions energy: -103.120 where: short stacking energy: -57.178 Base-Backbone interact. energy: 0.093 local terms energy: -62.074796 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 4.125 (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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -125.926977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.926977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.927091 (E_RNA) where: Base-Base interactions energy: -68.514 where: short stacking energy: -41.845 Base-Backbone interact. energy: -0.363 local terms energy: -61.050453 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 4.000 (S_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: 186 Temperature: 1.300000 Total energy: -112.277164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.277164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.981393 (E_RNA) where: Base-Base interactions energy: -63.482 where: short stacking energy: -29.346 Base-Backbone interact. energy: 1.327 local terms energy: -55.826840 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: 3.409 Dist. restrs. and SS energy: 5.704 (S_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: 186 Temperature: 1.350000 Total energy: -171.624056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.624056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.233449 (E_RNA) where: Base-Base interactions energy: -101.730 where: short stacking energy: -57.924 Base-Backbone interact. energy: -0.102 local terms energy: -71.401565 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -276.175481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.175481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.354705 (E_RNA) where: Base-Base interactions energy: -192.716 where: short stacking energy: -81.574 Base-Backbone interact. energy: -1.045 local terms energy: -90.593896 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 8.179 (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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -262.746864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.746864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.676205 (E_RNA) where: Base-Base interactions energy: -173.764 where: short stacking energy: -86.221 Base-Backbone interact. energy: -0.033 local terms energy: -93.879681 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 4.929 (S_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: 187 Temperature: 1.000000 Total energy: -258.928876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.928876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.421759 (E_RNA) where: Base-Base interactions energy: -170.117 where: short stacking energy: -77.365 Base-Backbone interact. energy: -1.172 local terms energy: -93.133047 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 5.493 (S_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: 187 Temperature: 1.050000 Total energy: -222.965191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.965191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.282959 (E_RNA) where: Base-Base interactions energy: -144.234 where: short stacking energy: -64.916 Base-Backbone interact. energy: 1.318 local terms energy: -85.367439 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 5.318 (S_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: 187 Temperature: 1.100000 Total energy: -214.704277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.704277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.824260 (E_RNA) where: Base-Base interactions energy: -138.926 where: short stacking energy: -62.523 Base-Backbone interact. energy: -0.491 local terms energy: -77.408075 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -161.502410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.502410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.889650 (E_RNA) where: Base-Base interactions energy: -94.391 where: short stacking energy: -49.692 Base-Backbone interact. energy: -0.514 local terms energy: -70.983907 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -146.123503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.123503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.935245 (E_RNA) where: Base-Base interactions energy: -87.141 where: short stacking energy: -47.611 Base-Backbone interact. energy: -0.944 local terms energy: -64.849834 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -149.921982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.921982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.713168 (E_RNA) where: Base-Base interactions energy: -85.182 where: short stacking energy: -42.928 Base-Backbone interact. energy: -0.289 local terms energy: -67.242242 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 2.791 (S_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: 187 Temperature: 1.300000 Total energy: -126.963398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.963398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.822877 (E_RNA) where: Base-Base interactions energy: -62.297 where: short stacking energy: -41.959 Base-Backbone interact. energy: -0.071 local terms energy: -70.454887 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -3.906 Dist. restrs. and SS energy: 5.859 (S_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: 187 Temperature: 1.350000 Total energy: -139.711783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.711783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.664676 (E_RNA) where: Base-Base interactions energy: -70.022 where: short stacking energy: -36.302 Base-Backbone interact. energy: -0.189 local terms energy: -72.454050 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 2.953 (S_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: 188 Temperature: 0.900000 Total energy: -266.000369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.000369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.860931 (E_RNA) where: Base-Base interactions energy: -172.794 where: short stacking energy: -86.725 Base-Backbone interact. energy: -0.458 local terms energy: -98.608444 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -272.840876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.840876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.997019 (E_RNA) where: Base-Base interactions energy: -197.335 where: short stacking energy: -78.150 Base-Backbone interact. energy: -1.234 local terms energy: -82.428173 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 8.156 (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: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -257.106826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.106826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.341705 (E_RNA) where: Base-Base interactions energy: -178.033 where: short stacking energy: -69.964 Base-Backbone interact. energy: -0.608 local terms energy: -84.699933 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -221.962376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.962376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.394046 (E_RNA) where: Base-Base interactions energy: -135.652 where: short stacking energy: -65.639 Base-Backbone interact. energy: -0.261 local terms energy: -91.480857 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -14.133 Dist. restrs. and SS energy: 5.432 (S_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: 188 Temperature: 1.100000 Total energy: -225.836704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.836704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.127778 (E_RNA) where: Base-Base interactions energy: -147.870 where: short stacking energy: -67.522 Base-Backbone interact. energy: 0.707 local terms energy: -79.965409 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -8.795 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: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -171.351668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.351668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.849495 (E_RNA) where: Base-Base interactions energy: -97.392 where: short stacking energy: -51.495 Base-Backbone interact. energy: -0.756 local terms energy: -76.702145 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -163.734985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.734985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.420450 (E_RNA) where: Base-Base interactions energy: -87.014 where: short stacking energy: -56.898 Base-Backbone interact. energy: -0.255 local terms energy: -79.151103 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 2.685 (S_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: 188 Temperature: 1.250000 Total energy: -127.907608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.907608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.999070 (E_RNA) where: Base-Base interactions energy: -62.769 where: short stacking energy: -30.207 Base-Backbone interact. energy: -0.536 local terms energy: -66.694717 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -4.534 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: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -141.619848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.619848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.035778 (E_RNA) where: Base-Base interactions energy: -81.214 where: short stacking energy: -54.162 Base-Backbone interact. energy: -1.002 local terms energy: -60.820213 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -98.057017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.057017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.869249 (E_RNA) where: Base-Base interactions energy: -38.515 where: short stacking energy: -38.507 Base-Backbone interact. energy: -0.621 local terms energy: -62.733152 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 3.812 (S_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: 189 Temperature: 0.900000 Total energy: -257.656868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.656868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.262616 (E_RNA) where: Base-Base interactions energy: -169.162 where: short stacking energy: -83.176 Base-Backbone interact. energy: -1.601 local terms energy: -92.499319 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -271.172238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.172238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.328470 (E_RNA) where: Base-Base interactions energy: -192.055 where: short stacking energy: -85.304 Base-Backbone interact. energy: -1.003 local terms energy: -86.270795 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 8.156 (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: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -247.751031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.751031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.726549 (E_RNA) where: Base-Base interactions energy: -177.035 where: short stacking energy: -69.490 Base-Backbone interact. energy: -0.573 local terms energy: -75.118524 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 4.976 (S_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: 189 Temperature: 1.050000 Total energy: -230.406348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.406348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.099094 (E_RNA) where: Base-Base interactions energy: -150.739 where: short stacking energy: -73.602 Base-Backbone interact. energy: -0.600 local terms energy: -84.760407 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -15.847 Dist. restrs. and SS energy: 5.693 (S_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: -230.167064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.167064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.395629 (E_RNA) where: Base-Base interactions energy: -159.161 where: short stacking energy: -77.309 Base-Backbone interact. energy: 1.613 local terms energy: -76.846871 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -174.982671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.982671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.113263 (E_RNA) where: Base-Base interactions energy: -102.145 where: short stacking energy: -57.396 Base-Backbone interact. energy: -0.189 local terms energy: -75.779998 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -13.931 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -158.019767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.019767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.214459 (E_RNA) where: Base-Base interactions energy: -96.493 where: short stacking energy: -54.849 Base-Backbone interact. energy: -1.134 local terms energy: -68.587625 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -4.668 Dist. restrs. and SS energy: 8.195 (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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -135.374592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.374592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.087914 (E_RNA) where: Base-Base interactions energy: -71.405 where: short stacking energy: -42.022 Base-Backbone interact. energy: -0.095 local terms energy: -67.587321 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 3.713 (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: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -123.329968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.329968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.912653 (E_RNA) where: Base-Base interactions energy: -69.532 where: short stacking energy: -52.083 Base-Backbone interact. energy: 2.737 local terms energy: -59.116978 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 2.583 (S_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: 189 Temperature: 1.350000 Total energy: -100.443422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.443422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.711714 (E_RNA) where: Base-Base interactions energy: -48.661 where: short stacking energy: -30.315 Base-Backbone interact. energy: 0.244 local terms energy: -54.295418 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -2.351 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: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -287.455202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.455202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.936748 (E_RNA) where: Base-Base interactions energy: -193.121 where: short stacking energy: -85.753 Base-Backbone interact. energy: -1.034 local terms energy: -101.781538 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 8.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -251.742495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.742495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.716011 (E_RNA) where: Base-Base interactions energy: -167.773 where: short stacking energy: -84.817 Base-Backbone interact. energy: -0.810 local terms energy: -87.133339 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -247.904831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.904831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.540222 (E_RNA) where: Base-Base interactions energy: -167.695 where: short stacking energy: -79.731 Base-Backbone interact. energy: 0.243 local terms energy: -84.087692 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -235.526881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.526881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.742913 (E_RNA) where: Base-Base interactions energy: -156.355 where: short stacking energy: -81.960 Base-Backbone interact. energy: -0.706 local terms energy: -83.682293 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 5.216 (S_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: -226.451484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.451484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.357865 (E_RNA) where: Base-Base interactions energy: -144.461 where: short stacking energy: -65.477 Base-Backbone interact. energy: -0.254 local terms energy: -84.642392 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -187.172782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.172782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.447113 (E_RNA) where: Base-Base interactions energy: -108.726 where: short stacking energy: -62.108 Base-Backbone interact. energy: -0.960 local terms energy: -80.761046 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 3.274 (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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -123.727884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.727884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.078005 (E_RNA) where: Base-Base interactions energy: -60.593 where: short stacking energy: -43.840 Base-Backbone interact. energy: -0.065 local terms energy: -64.420087 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -164.715073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.715073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.774260 (E_RNA) where: Base-Base interactions energy: -101.772 where: short stacking energy: -49.419 Base-Backbone interact. energy: -1.464 local terms energy: -65.537747 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -121.455399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.455399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.389599 (E_RNA) where: Base-Base interactions energy: -69.676 where: short stacking energy: -36.422 Base-Backbone interact. energy: -0.456 local terms energy: -57.257464 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -10.019 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -112.397431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.397431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.287890 (E_RNA) where: Base-Base interactions energy: -53.136 where: short stacking energy: -41.921 Base-Backbone interact. energy: -0.096 local terms energy: -62.056407 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -273.701548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.701548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.578796 (E_RNA) where: Base-Base interactions energy: -191.819 where: short stacking energy: -81.725 Base-Backbone interact. energy: -0.973 local terms energy: -88.786754 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -258.991956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.991956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.862707 (E_RNA) where: Base-Base interactions energy: -169.276 where: short stacking energy: -81.629 Base-Backbone interact. energy: -0.324 local terms energy: -95.263406 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -274.547744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.547744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.595954 (E_RNA) where: Base-Base interactions energy: -191.069 where: short stacking energy: -82.968 Base-Backbone interact. energy: -0.058 local terms energy: -90.468360 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -224.447008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.447008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.863577 (E_RNA) where: Base-Base interactions energy: -147.196 where: short stacking energy: -70.148 Base-Backbone interact. energy: -0.397 local terms energy: -81.270356 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -227.426604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.426604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.001284 (E_RNA) where: Base-Base interactions energy: -148.510 where: short stacking energy: -64.343 Base-Backbone interact. energy: 0.721 local terms energy: -83.212300 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. 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: -196.034284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.034284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.288516 (E_RNA) where: Base-Base interactions energy: -124.949 where: short stacking energy: -56.815 Base-Backbone interact. energy: -0.496 local terms energy: -73.844172 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -132.272606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.272606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.955668 (E_RNA) where: Base-Base interactions energy: -74.520 where: short stacking energy: -38.665 Base-Backbone interact. energy: 0.623 local terms energy: -62.058758 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 3.683 (S_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: 191 Temperature: 1.250000 Total energy: -123.778470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.778470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.093575 (E_RNA) where: Base-Base interactions energy: -69.613 where: short stacking energy: -36.953 Base-Backbone interact. energy: 1.865 local terms energy: -61.345763 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 5.315 (S_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: 191 Temperature: 1.300000 Total energy: -143.119139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.119139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.259466 (E_RNA) where: Base-Base interactions energy: -79.889 where: short stacking energy: -33.652 Base-Backbone interact. energy: -0.206 local terms energy: -66.164656 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -1.004 Dist. restrs. and SS energy: 3.140 (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: 191 Temperature: 1.350000 Total energy: -107.437518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.437518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.721966 (E_RNA) where: Base-Base interactions energy: -44.529 where: short stacking energy: -37.951 Base-Backbone interact. energy: -0.179 local terms energy: -66.013602 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -286.818763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.818763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.381235 (E_RNA) where: Base-Base interactions energy: -199.934 where: short stacking energy: -88.576 Base-Backbone interact. energy: -0.502 local terms energy: -94.945592 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -256.971952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.971952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.460533 (E_RNA) where: Base-Base interactions energy: -171.564 where: short stacking energy: -79.631 Base-Backbone interact. energy: -0.496 local terms energy: -90.400568 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 5.489 (S_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: 192 Temperature: 1.000000 Total energy: -271.970792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.970792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.301589 (E_RNA) where: Base-Base interactions energy: -194.055 where: short stacking energy: -91.321 Base-Backbone interact. energy: -0.406 local terms energy: -85.840465 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 8.331 (S_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: 192 Temperature: 1.050000 Total energy: -222.482061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.482061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.942992 (E_RNA) where: Base-Base interactions energy: -143.961 where: short stacking energy: -72.651 Base-Backbone interact. energy: -0.554 local terms energy: -83.428026 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -213.642186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.642186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.636842 (E_RNA) where: Base-Base interactions energy: -136.203 where: short stacking energy: -69.478 Base-Backbone interact. energy: -0.979 local terms energy: -80.454300 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -171.715733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.715733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.101963 (E_RNA) where: Base-Base interactions energy: -103.438 where: short stacking energy: -62.859 Base-Backbone interact. energy: -0.404 local terms energy: -72.260822 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -141.442461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.442461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.517172 (E_RNA) where: Base-Base interactions energy: -67.363 where: short stacking energy: -45.620 Base-Backbone interact. energy: -0.004 local terms energy: -78.150072 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 4.075 (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: 192 Temperature: 1.250000 Total energy: -121.148805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.148805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.368963 (E_RNA) where: Base-Base interactions energy: -63.561 where: short stacking energy: -52.065 Base-Backbone interact. energy: -0.441 local terms energy: -62.366702 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -107.029237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.029237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.876234 (E_RNA) where: Base-Base interactions energy: -48.636 where: short stacking energy: -27.705 Base-Backbone interact. energy: 0.934 local terms energy: -63.174335 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 3.847 (S_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: 192 Temperature: 1.350000 Total energy: -157.355797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.355797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.752430 (E_RNA) where: Base-Base interactions energy: -91.139 where: short stacking energy: -36.338 Base-Backbone interact. energy: -0.431 local terms energy: -67.182325 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -294.062831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.062831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.067127 (E_RNA) where: Base-Base interactions energy: -202.189 where: short stacking energy: -84.944 Base-Backbone interact. energy: -1.126 local terms energy: -98.751806 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -280.911185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.911185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.098477 (E_RNA) where: Base-Base interactions energy: -201.828 where: short stacking energy: -91.536 Base-Backbone interact. energy: -0.757 local terms energy: -86.514040 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -264.646747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.646747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.432268 (E_RNA) where: Base-Base interactions energy: -176.654 where: short stacking energy: -82.070 Base-Backbone interact. energy: -0.336 local terms energy: -93.442585 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -215.248865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.248865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.376753 (E_RNA) where: Base-Base interactions energy: -140.240 where: short stacking energy: -65.946 Base-Backbone interact. energy: -0.523 local terms energy: -80.614171 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -209.098782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.098782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.567530 (E_RNA) where: Base-Base interactions energy: -131.634 where: short stacking energy: -68.307 Base-Backbone interact. energy: -0.538 local terms energy: -80.395111 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 3.469 (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: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -189.268620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.268620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.911112 (E_RNA) where: Base-Base interactions energy: -110.538 where: short stacking energy: -58.244 Base-Backbone interact. energy: -1.216 local terms energy: -80.157572 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 2.642 (S_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: 193 Temperature: 1.200000 Total energy: -148.084287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.084287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.635065 (E_RNA) where: Base-Base interactions energy: -79.984 where: short stacking energy: -53.597 Base-Backbone interact. energy: -0.105 local terms energy: -70.546382 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 2.551 (S_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: 193 Temperature: 1.250000 Total energy: -119.312802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.312802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.504118 (E_RNA) where: Base-Base interactions energy: -55.163 where: short stacking energy: -42.926 Base-Backbone interact. energy: -0.338 local terms energy: -67.002253 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -134.562017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.562017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.400547 (E_RNA) where: Base-Base interactions energy: -72.242 where: short stacking energy: -47.731 Base-Backbone interact. energy: 0.112 local terms energy: -67.270370 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 4.839 (S_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: 193 Temperature: 1.350000 Total energy: -167.860267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.860267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.961320 (E_RNA) where: Base-Base interactions energy: -99.034 where: short stacking energy: -44.742 Base-Backbone interact. energy: -0.581 local terms energy: -72.346279 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -279.273254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.273254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.593673 (E_RNA) where: Base-Base interactions energy: -192.080 where: short stacking energy: -80.591 Base-Backbone interact. energy: -0.691 local terms energy: -93.822370 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 7.320 (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: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -263.680136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.680136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.492839 (E_RNA) where: Base-Base interactions energy: -181.841 where: short stacking energy: -71.677 Base-Backbone interact. energy: -0.239 local terms energy: -88.413384 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 6.813 (S_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: 194 Temperature: 1.000000 Total energy: -226.796605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.796605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.401071 (E_RNA) where: Base-Base interactions energy: -146.474 where: short stacking energy: -66.258 Base-Backbone interact. energy: -0.250 local terms energy: -85.677900 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -261.834209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.834209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.962332 (E_RNA) where: Base-Base interactions energy: -179.709 where: short stacking energy: -86.594 Base-Backbone interact. energy: -0.734 local terms energy: -87.520053 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -208.354470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.354470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.949294 (E_RNA) where: Base-Base interactions energy: -128.592 where: short stacking energy: -76.505 Base-Backbone interact. energy: 1.432 local terms energy: -84.788968 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 3.595 (S_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: 194 Temperature: 1.150000 Total energy: -173.481191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.481191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.815663 (E_RNA) where: Base-Base interactions energy: -107.044 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.274 local terms energy: -68.498133 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -159.663663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.663663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.330215 (E_RNA) where: Base-Base interactions energy: -97.231 where: short stacking energy: -50.670 Base-Backbone interact. energy: -0.120 local terms energy: -64.979148 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 2.667 (S_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: 194 Temperature: 1.250000 Total energy: -135.455035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.455035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.878362 (E_RNA) where: Base-Base interactions energy: -61.913 where: short stacking energy: -52.976 Base-Backbone interact. energy: 0.029 local terms energy: -74.995082 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -147.648857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.648857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.687406 (E_RNA) where: Base-Base interactions energy: -94.143 where: short stacking energy: -46.397 Base-Backbone interact. energy: 0.292 local terms energy: -55.836266 where: bonds (distance) C4'-P energy: -8.948 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -114.554691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.554691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.222129 (E_RNA) where: Base-Base interactions energy: -50.212 where: short stacking energy: -38.528 Base-Backbone interact. energy: -0.139 local terms energy: -66.870815 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 2.667 (S_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: 195 Temperature: 0.900000 Total energy: -281.823621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.823621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.717264 (E_RNA) where: Base-Base interactions energy: -192.237 where: short stacking energy: -87.254 Base-Backbone interact. energy: -0.354 local terms energy: -95.127066 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 5.894 (S_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: 195 Temperature: 0.950000 Total energy: -248.667220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.667220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.482996 (E_RNA) where: Base-Base interactions energy: -160.481 where: short stacking energy: -83.909 Base-Backbone interact. energy: -0.447 local terms energy: -93.554592 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -258.752201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.752201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.610384 (E_RNA) where: Base-Base interactions energy: -187.999 where: short stacking energy: -79.967 Base-Backbone interact. energy: -0.689 local terms energy: -75.922049 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 5.858 (S_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: 195 Temperature: 1.050000 Total energy: -256.227105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.227105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.799393 (E_RNA) where: Base-Base interactions energy: -173.737 where: short stacking energy: -73.479 Base-Backbone interact. energy: -0.786 local terms energy: -88.276396 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -186.154851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.154851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.473840 (E_RNA) where: Base-Base interactions energy: -109.229 where: short stacking energy: -64.153 Base-Backbone interact. energy: -0.218 local terms energy: -79.026531 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -16.001 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -175.958976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.958976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.219621 (E_RNA) where: Base-Base interactions energy: -104.407 where: short stacking energy: -62.358 Base-Backbone interact. energy: -0.244 local terms energy: -75.568365 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 4.261 (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: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -191.573432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.573432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.149344 (E_RNA) where: Base-Base interactions energy: -122.051 where: short stacking energy: -55.998 Base-Backbone interact. energy: -0.920 local terms energy: -72.178914 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -161.621761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.621761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.313920 (E_RNA) where: Base-Base interactions energy: -94.384 where: short stacking energy: -46.258 Base-Backbone interact. energy: -0.139 local terms energy: -69.791562 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -10.310 Dist. restrs. and SS energy: 2.692 (S_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: 195 Temperature: 1.300000 Total energy: -123.949568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.949568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.494810 (E_RNA) where: Base-Base interactions energy: -61.255 where: short stacking energy: -38.123 Base-Backbone interact. energy: -0.807 local terms energy: -64.433283 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -2.140 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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -129.101646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.101646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.631850 (E_RNA) where: Base-Base interactions energy: -60.736 where: short stacking energy: -36.413 Base-Backbone interact. energy: -0.167 local terms energy: -69.728408 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 1.530 (S_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: 196 Temperature: 0.900000 Total energy: -254.764360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.764360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.866005 (E_RNA) where: Base-Base interactions energy: -164.707 where: short stacking energy: -91.785 Base-Backbone interact. energy: -0.417 local terms energy: -94.742277 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 5.102 (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: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -266.171239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.171239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.299037 (E_RNA) where: Base-Base interactions energy: -190.224 where: short stacking energy: -80.539 Base-Backbone interact. energy: -1.162 local terms energy: -83.913058 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 9.128 (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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -261.003772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.003772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.508983 (E_RNA) where: Base-Base interactions energy: -173.412 where: short stacking energy: -73.743 Base-Backbone interact. energy: -0.638 local terms energy: -93.459026 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -260.117883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.117883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.899530 (E_RNA) where: Base-Base interactions energy: -179.624 where: short stacking energy: -77.475 Base-Backbone interact. energy: -0.974 local terms energy: -86.301639 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 6.782 (S_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: 196 Temperature: 1.100000 Total energy: -177.905891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.905891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.807960 (E_RNA) where: Base-Base interactions energy: -109.700 where: short stacking energy: -63.783 Base-Backbone interact. energy: -0.575 local terms energy: -71.532797 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. 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: -196.617724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.617724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.440565 (E_RNA) where: Base-Base interactions energy: -116.025 where: short stacking energy: -58.922 Base-Backbone interact. energy: -0.123 local terms energy: -82.292469 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -13.217 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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -171.129133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.129133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.194621 (E_RNA) where: Base-Base interactions energy: -117.006 where: short stacking energy: -69.166 Base-Backbone interact. energy: -0.020 local terms energy: -57.168414 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -8.323 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -160.388901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.388901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.597034 (E_RNA) where: Base-Base interactions energy: -97.468 where: short stacking energy: -48.534 Base-Backbone interact. energy: -0.515 local terms energy: -66.613862 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 4.208 (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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -134.668434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.668434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.511074 (E_RNA) where: Base-Base interactions energy: -67.810 where: short stacking energy: -39.761 Base-Backbone interact. energy: -0.035 local terms energy: -72.666919 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -10.193 Dist. restrs. and SS energy: 5.843 (S_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: 196 Temperature: 1.350000 Total energy: -114.775884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.775884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.348624 (E_RNA) where: Base-Base interactions energy: -54.254 where: short stacking energy: -39.141 Base-Backbone interact. energy: -0.462 local terms energy: -61.632028 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -2.531 tors. eta vs tors. theta energy: -12.820 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -269.106697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.106697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.527013 (E_RNA) where: Base-Base interactions energy: -171.448 where: short stacking energy: -92.227 Base-Backbone interact. energy: -0.068 local terms energy: -103.010957 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 5.420 (S_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: -269.699567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.699567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.621276 (E_RNA) where: Base-Base interactions energy: -192.397 where: short stacking energy: -85.952 Base-Backbone interact. energy: -1.985 local terms energy: -83.240120 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -265.727349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.727349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.410465 (E_RNA) where: Base-Base interactions energy: -179.843 where: short stacking energy: -79.961 Base-Backbone interact. energy: -0.416 local terms energy: -91.151202 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. 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: -267.318627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.318627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.847168 (E_RNA) where: Base-Base interactions energy: -183.412 where: short stacking energy: -77.389 Base-Backbone interact. energy: 0.119 local terms energy: -91.554263 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 7.529 (S_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: 197 Temperature: 1.100000 Total energy: -200.751872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.751872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.715832 (E_RNA) where: Base-Base interactions energy: -126.356 where: short stacking energy: -71.769 Base-Backbone interact. energy: 2.481 local terms energy: -80.840655 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 3.964 (S_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: 197 Temperature: 1.150000 Total energy: -192.018058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.018058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.143965 (E_RNA) where: Base-Base interactions energy: -112.781 where: short stacking energy: -69.503 Base-Backbone interact. energy: -0.161 local terms energy: -81.201740 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -168.970217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.970217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.205392 (E_RNA) where: Base-Base interactions energy: -91.006 where: short stacking energy: -56.696 Base-Backbone interact. energy: -0.526 local terms energy: -78.673407 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -16.846 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: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -145.157139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.157139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.188695 (E_RNA) where: Base-Base interactions energy: -76.645 where: short stacking energy: -43.431 Base-Backbone interact. energy: -0.074 local terms energy: -70.469612 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -9.918 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -128.301380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.301380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.646904 (E_RNA) where: Base-Base interactions energy: -75.096 where: short stacking energy: -33.092 Base-Backbone interact. energy: -0.265 local terms energy: -60.286060 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 7.346 (S_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: 197 Temperature: 1.350000 Total energy: -110.201556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.201556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.888626 (E_RNA) where: Base-Base interactions energy: -46.101 where: short stacking energy: -36.322 Base-Backbone interact. energy: 0.561 local terms energy: -67.349327 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -6.026 Dist. restrs. and SS energy: 2.687 (S_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: 198 Temperature: 0.900000 Total energy: -291.205460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.205460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.202952 (E_RNA) where: Base-Base interactions energy: -199.218 where: short stacking energy: -91.520 Base-Backbone interact. energy: -0.755 local terms energy: -98.229957 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 6.997 (S_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: 198 Temperature: 0.950000 Total energy: -257.974661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.974661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.880339 (E_RNA) where: Base-Base interactions energy: -168.416 where: short stacking energy: -91.372 Base-Backbone interact. energy: -0.037 local terms energy: -99.427909 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -264.319386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.319386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.276296 (E_RNA) where: Base-Base interactions energy: -185.185 where: short stacking energy: -78.786 Base-Backbone interact. energy: -0.565 local terms energy: -83.526115 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -251.022738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.022738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.086901 (E_RNA) where: Base-Base interactions energy: -174.834 where: short stacking energy: -76.957 Base-Backbone interact. energy: -0.936 local terms energy: -82.317402 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -192.573236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.573236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.958976 (E_RNA) where: Base-Base interactions energy: -111.168 where: short stacking energy: -61.724 Base-Backbone interact. energy: -0.271 local terms energy: -84.519631 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -188.137282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.137282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.436428 (E_RNA) where: Base-Base interactions energy: -126.229 where: short stacking energy: -62.515 Base-Backbone interact. energy: -0.236 local terms energy: -66.971753 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -193.370678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.370678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.934670 (E_RNA) where: Base-Base interactions energy: -120.989 where: short stacking energy: -73.805 Base-Backbone interact. energy: 0.726 local terms energy: -73.671787 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -148.087006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.087006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.067810 (E_RNA) where: Base-Base interactions energy: -92.708 where: short stacking energy: -54.414 Base-Backbone interact. energy: -0.404 local terms energy: -57.955875 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -6.766 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -125.436871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.436871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.955446 (E_RNA) where: Base-Base interactions energy: -70.512 where: short stacking energy: -55.653 Base-Backbone interact. energy: -0.583 local terms energy: -59.859573 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -111.863078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.863078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.342118 (E_RNA) where: Base-Base interactions energy: -57.084 where: short stacking energy: -33.135 Base-Backbone interact. energy: 0.165 local terms energy: -57.422797 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: 0.215 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -280.010214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.010214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.473505 (E_RNA) where: Base-Base interactions energy: -197.378 where: short stacking energy: -86.614 Base-Backbone interact. energy: -0.545 local terms energy: -88.550085 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -273.195171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.195171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.868173 (E_RNA) where: Base-Base interactions energy: -188.213 where: short stacking energy: -87.583 Base-Backbone interact. energy: -0.394 local terms energy: -90.261088 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -257.119619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.119619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.302444 (E_RNA) where: Base-Base interactions energy: -171.311 where: short stacking energy: -78.174 Base-Backbone interact. energy: -0.027 local terms energy: -92.964458 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -258.570760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.570760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.492893 (E_RNA) where: Base-Base interactions energy: -182.942 where: short stacking energy: -81.577 Base-Backbone interact. energy: -0.135 local terms energy: -83.415896 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -205.387796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.387796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.603160 (E_RNA) where: Base-Base interactions energy: -124.486 where: short stacking energy: -63.172 Base-Backbone interact. energy: -0.534 local terms energy: -82.583085 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -194.213257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.213257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.206047 (E_RNA) where: Base-Base interactions energy: -114.626 where: short stacking energy: -67.621 Base-Backbone interact. energy: 0.304 local terms energy: -82.884342 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. 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: -207.268658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.268658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.098913 (E_RNA) where: Base-Base interactions energy: -135.133 where: short stacking energy: -73.000 Base-Backbone interact. energy: -0.004 local terms energy: -80.961954 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 8.830 (S_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: 199 Temperature: 1.250000 Total energy: -120.843905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.843905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.518928 (E_RNA) where: Base-Base interactions energy: -54.731 where: short stacking energy: -46.247 Base-Backbone interact. energy: 0.307 local terms energy: -67.094174 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -10.200 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -120.532079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.532079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.829627 (E_RNA) where: Base-Base interactions energy: -55.391 where: short stacking energy: -34.161 Base-Backbone interact. energy: -0.208 local terms energy: -66.231296 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -4.197 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: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -98.482639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.482639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.188869 (E_RNA) where: Base-Base interactions energy: -50.395 where: short stacking energy: -39.160 Base-Backbone interact. energy: -0.414 local terms energy: -54.379933 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -277.685873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.685873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.223307 (E_RNA) where: Base-Base interactions energy: -195.367 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.369 local terms energy: -87.487705 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 5.537 (S_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: 200 Temperature: 0.950000 Total energy: -273.226415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.226415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.544063 (E_RNA) where: Base-Base interactions energy: -192.289 where: short stacking energy: -86.022 Base-Backbone interact. energy: -1.691 local terms energy: -87.564773 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -254.017362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.017362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.901596 (E_RNA) where: Base-Base interactions energy: -179.046 where: short stacking energy: -72.825 Base-Backbone interact. energy: -0.594 local terms energy: -81.261863 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -14.745 Dist. restrs. and SS energy: 6.884 (S_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: 200 Temperature: 1.050000 Total energy: -254.083867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.083867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.515318 (E_RNA) where: Base-Base interactions energy: -164.196 where: short stacking energy: -83.314 Base-Backbone interact. energy: -0.089 local terms energy: -99.230023 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -209.491923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.491923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.781715 (E_RNA) where: Base-Base interactions energy: -138.750 where: short stacking energy: -76.791 Base-Backbone interact. energy: -0.030 local terms energy: -74.000918 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -14.964 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -188.782399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.782399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.846436 (E_RNA) where: Base-Base interactions energy: -108.280 where: short stacking energy: -63.233 Base-Backbone interact. energy: -0.249 local terms energy: -81.317116 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -188.025515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.025515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.610717 (E_RNA) where: Base-Base interactions energy: -121.954 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.091 local terms energy: -70.565948 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 4.585 (S_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: 200 Temperature: 1.250000 Total energy: -129.886784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.886784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.612870 (E_RNA) where: Base-Base interactions energy: -72.438 where: short stacking energy: -34.790 Base-Backbone interact. energy: -0.703 local terms energy: -60.471942 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 3.726 (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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -106.716122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.716122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.970463 (E_RNA) where: Base-Base interactions energy: -43.184 where: short stacking energy: -39.249 Base-Backbone interact. energy: -0.411 local terms energy: -69.376131 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -7.300 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -116.715538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.715538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.103371 (E_RNA) where: Base-Base interactions energy: -56.330 where: short stacking energy: -39.671 Base-Backbone interact. energy: 0.355 local terms energy: -62.127944 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -275.095065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.095065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.054783 (E_RNA) where: Base-Base interactions energy: -194.274 where: short stacking energy: -76.368 Base-Backbone interact. energy: -0.394 local terms energy: -87.387351 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -271.884882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.884882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.570798 (E_RNA) where: Base-Base interactions energy: -181.408 where: short stacking energy: -83.778 Base-Backbone interact. energy: -1.208 local terms energy: -95.953909 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -263.142118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.142118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.824174 (E_RNA) where: Base-Base interactions energy: -180.833 where: short stacking energy: -76.005 Base-Backbone interact. energy: -1.323 local terms energy: -87.668370 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -230.945764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.945764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.686377 (E_RNA) where: Base-Base interactions energy: -142.986 where: short stacking energy: -73.379 Base-Backbone interact. energy: -0.093 local terms energy: -93.607356 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -210.809689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.809689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.744485 (E_RNA) where: Base-Base interactions energy: -134.275 where: short stacking energy: -71.197 Base-Backbone interact. energy: -0.098 local terms energy: -86.371339 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -16.001 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -190.294746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.294746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.406932 (E_RNA) where: Base-Base interactions energy: -127.048 where: short stacking energy: -66.861 Base-Backbone interact. energy: -0.103 local terms energy: -68.256354 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -167.015939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.015939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.014489 (E_RNA) where: Base-Base interactions energy: -101.847 where: short stacking energy: -57.376 Base-Backbone interact. energy: -0.244 local terms energy: -68.923658 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 3.999 (S_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: 201 Temperature: 1.250000 Total energy: -131.836024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.836024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.489409 (E_RNA) where: Base-Base interactions energy: -59.834 where: short stacking energy: -43.705 Base-Backbone interact. energy: -0.548 local terms energy: -73.107299 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -7.654 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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -106.582928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.582928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.377058 (E_RNA) where: Base-Base interactions energy: -42.949 where: short stacking energy: -34.785 Base-Backbone interact. energy: -0.619 local terms energy: -66.809505 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -122.805752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.805752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.545655 (E_RNA) where: Base-Base interactions energy: -65.064 where: short stacking energy: -41.357 Base-Backbone interact. energy: -0.677 local terms energy: -59.804597 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 2.740 (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: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -275.666023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.666023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.932750 (E_RNA) where: Base-Base interactions energy: -191.739 where: short stacking energy: -71.835 Base-Backbone interact. energy: -2.369 local terms energy: -88.824650 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 7.267 (S_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: -258.618751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.618751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.883058 (E_RNA) where: Base-Base interactions energy: -174.950 where: short stacking energy: -89.844 Base-Backbone interact. energy: -0.545 local terms energy: -91.388189 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 8.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -259.111475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.111475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.504651 (E_RNA) where: Base-Base interactions energy: -188.911 where: short stacking energy: -75.248 Base-Backbone interact. energy: -0.457 local terms energy: -78.136612 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 8.393 (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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -213.362868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.362868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.384022 (E_RNA) where: Base-Base interactions energy: -139.204 where: short stacking energy: -74.523 Base-Backbone interact. energy: -0.268 local terms energy: -79.911962 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -230.246906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.246906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.545128 (E_RNA) where: Base-Base interactions energy: -149.982 where: short stacking energy: -86.825 Base-Backbone interact. energy: -0.131 local terms energy: -81.432366 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -21.892 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: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -201.754251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.754251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.675790 (E_RNA) where: Base-Base interactions energy: -128.042 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.270 local terms energy: -78.363266 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -167.869331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.869331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.057440 (E_RNA) where: Base-Base interactions energy: -102.089 where: short stacking energy: -64.238 Base-Backbone interact. energy: -1.899 local terms energy: -67.070216 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 3.188 (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: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -133.864214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.864214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.428825 (E_RNA) where: Base-Base interactions energy: -75.094 where: short stacking energy: -45.429 Base-Backbone interact. energy: -0.237 local terms energy: -64.098079 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -157.593581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.593581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.564936 (E_RNA) where: Base-Base interactions energy: -98.350 where: short stacking energy: -41.379 Base-Backbone interact. energy: -0.225 local terms energy: -64.989588 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -110.926662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.926662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.183748 (E_RNA) where: Base-Base interactions energy: -41.985 where: short stacking energy: -26.745 Base-Backbone interact. energy: -0.305 local terms energy: -73.893696 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -0.854 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -273.558370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.558370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.704682 (E_RNA) where: Base-Base interactions energy: -191.441 where: short stacking energy: -82.055 Base-Backbone interact. energy: -2.027 local terms energy: -86.236748 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -14.252 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -282.236870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.236870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.526930 (E_RNA) where: Base-Base interactions energy: -191.851 where: short stacking energy: -80.485 Base-Backbone interact. energy: -0.285 local terms energy: -96.391048 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 6.290 (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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -267.476531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.476531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.156957 (E_RNA) where: Base-Base interactions energy: -183.484 where: short stacking energy: -81.391 Base-Backbone interact. energy: -0.747 local terms energy: -89.925286 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -215.577139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.577139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.697072 (E_RNA) where: Base-Base interactions energy: -130.572 where: short stacking energy: -80.699 Base-Backbone interact. energy: -0.263 local terms energy: -86.862319 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -212.373491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.373491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.324041 (E_RNA) where: Base-Base interactions energy: -142.318 where: short stacking energy: -68.388 Base-Backbone interact. energy: -0.583 local terms energy: -73.423330 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -238.160101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.160101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.888075 (E_RNA) where: Base-Base interactions energy: -158.906 where: short stacking energy: -74.130 Base-Backbone interact. energy: 0.059 local terms energy: -84.040607 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. 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: -171.745077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.745077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.390275 (E_RNA) where: Base-Base interactions energy: -101.249 where: short stacking energy: -46.246 Base-Backbone interact. energy: -0.128 local terms energy: -73.013857 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -11.515 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: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -160.503863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.503863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.700733 (E_RNA) where: Base-Base interactions energy: -101.664 where: short stacking energy: -45.266 Base-Backbone interact. energy: -0.075 local terms energy: -63.961486 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -4.588 Dist. restrs. and SS energy: 5.197 (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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -126.868308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.868308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.981986 (E_RNA) where: Base-Base interactions energy: -69.276 where: short stacking energy: -39.576 Base-Backbone interact. energy: 0.343 local terms energy: -60.049324 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -1.571 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: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -94.378668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.378668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.843105 (E_RNA) where: Base-Base interactions energy: -40.460 where: short stacking energy: -29.751 Base-Backbone interact. energy: 0.675 local terms energy: -57.058052 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -271.123470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.123470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.460513 (E_RNA) where: Base-Base interactions energy: -193.476 where: short stacking energy: -92.400 Base-Backbone interact. energy: 0.405 local terms energy: -85.389833 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 7.337 (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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -273.590562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.590562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.426174 (E_RNA) where: Base-Base interactions energy: -179.278 where: short stacking energy: -75.738 Base-Backbone interact. energy: -1.028 local terms energy: -99.120761 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -270.360897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.360897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.708090 (E_RNA) where: Base-Base interactions energy: -188.057 where: short stacking energy: -82.300 Base-Backbone interact. energy: -0.467 local terms energy: -89.183626 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -220.245936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.245936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.793252 (E_RNA) where: Base-Base interactions energy: -130.673 where: short stacking energy: -69.098 Base-Backbone interact. energy: -0.233 local terms energy: -91.887447 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -17.945 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: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -233.999408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.999408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.754283 (E_RNA) where: Base-Base interactions energy: -168.410 where: short stacking energy: -75.839 Base-Backbone interact. energy: -0.420 local terms energy: -70.923857 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -203.602494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.602494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.186786 (E_RNA) where: Base-Base interactions energy: -126.798 where: short stacking energy: -67.906 Base-Backbone interact. energy: -0.217 local terms energy: -80.171717 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -182.048980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.048980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.973153 (E_RNA) where: Base-Base interactions energy: -102.158 where: short stacking energy: -49.615 Base-Backbone interact. energy: -0.951 local terms energy: -82.863336 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 3.924 (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: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -184.795400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.795400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.763278 (E_RNA) where: Base-Base interactions energy: -118.546 where: short stacking energy: -53.068 Base-Backbone interact. energy: -0.896 local terms energy: -73.321328 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -112.734861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.734861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.197437 (E_RNA) where: Base-Base interactions energy: -54.215 where: short stacking energy: -32.911 Base-Backbone interact. energy: 0.331 local terms energy: -61.313927 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: 0.393 Dist. restrs. and SS energy: 2.463 (S_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: 204 Temperature: 1.350000 Total energy: -93.438550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.438550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.330471 (E_RNA) where: Base-Base interactions energy: -44.653 where: short stacking energy: -32.405 Base-Backbone interact. energy: -0.545 local terms energy: -54.132488 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: 0.156 Dist. restrs. and SS energy: 5.892 (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: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -274.745437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.745437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.322585 (E_RNA) where: Base-Base interactions energy: -186.477 where: short stacking energy: -87.311 Base-Backbone interact. energy: -0.465 local terms energy: -94.380806 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -273.308843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.308843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.557785 (E_RNA) where: Base-Base interactions energy: -183.793 where: short stacking energy: -81.717 Base-Backbone interact. energy: -1.698 local terms energy: -95.066779 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 7.249 (S_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: 205 Temperature: 1.000000 Total energy: -262.644959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.644959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.124958 (E_RNA) where: Base-Base interactions energy: -181.137 where: short stacking energy: -78.816 Base-Backbone interact. energy: -0.530 local terms energy: -88.458544 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -226.675539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.675539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.695493 (E_RNA) where: Base-Base interactions energy: -142.558 where: short stacking energy: -87.394 Base-Backbone interact. energy: -0.055 local terms energy: -85.082351 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -216.735687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.735687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.306275 (E_RNA) where: Base-Base interactions energy: -154.405 where: short stacking energy: -66.863 Base-Backbone interact. energy: -0.848 local terms energy: -68.053918 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -156.163859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.163859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.936952 (E_RNA) where: Base-Base interactions energy: -86.833 where: short stacking energy: -50.318 Base-Backbone interact. energy: -0.424 local terms energy: -76.679156 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -183.654454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.654454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.286454 (E_RNA) where: Base-Base interactions energy: -112.505 where: short stacking energy: -54.739 Base-Backbone interact. energy: -0.566 local terms energy: -76.215428 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -163.901815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.901815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.021748 (E_RNA) where: Base-Base interactions energy: -96.422 where: short stacking energy: -49.042 Base-Backbone interact. energy: -0.271 local terms energy: -72.328622 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -109.190572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.190572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.368297 (E_RNA) where: Base-Base interactions energy: -49.211 where: short stacking energy: -38.260 Base-Backbone interact. energy: 0.057 local terms energy: -63.214810 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -100.926080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.926080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.608533 (E_RNA) where: Base-Base interactions energy: -32.402 where: short stacking energy: -31.486 Base-Backbone interact. energy: -0.298 local terms energy: -69.908569 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -279.191813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.191813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.680958 (E_RNA) where: Base-Base interactions energy: -199.802 where: short stacking energy: -93.297 Base-Backbone interact. energy: -0.050 local terms energy: -85.828734 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -271.234898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.234898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.467866 (E_RNA) where: Base-Base interactions energy: -182.998 where: short stacking energy: -87.035 Base-Backbone interact. energy: -1.262 local terms energy: -94.207883 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -257.226591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.226591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.294216 (E_RNA) where: Base-Base interactions energy: -185.434 where: short stacking energy: -84.039 Base-Backbone interact. energy: 1.171 local terms energy: -79.031111 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -209.187134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.187134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.273538 (E_RNA) where: Base-Base interactions energy: -129.176 where: short stacking energy: -78.605 Base-Backbone interact. energy: -0.088 local terms energy: -87.009294 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 7.086 (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: 206 Temperature: 1.100000 Total energy: -244.031072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.031072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.684403 (E_RNA) where: Base-Base interactions energy: -167.613 where: short stacking energy: -71.338 Base-Backbone interact. energy: -0.863 local terms energy: -81.208958 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -188.950910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.950910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.168754 (E_RNA) where: Base-Base interactions energy: -122.545 where: short stacking energy: -62.597 Base-Backbone interact. energy: -1.114 local terms energy: -76.510462 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -12.690 Dist. restrs. and SS energy: 11.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -177.254914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.254914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.876398 (E_RNA) where: Base-Base interactions energy: -102.117 where: short stacking energy: -52.067 Base-Backbone interact. energy: -0.394 local terms energy: -77.365824 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -11.710 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -155.976501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.976501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.736812 (E_RNA) where: Base-Base interactions energy: -86.662 where: short stacking energy: -56.163 Base-Backbone interact. energy: -0.568 local terms energy: -73.507070 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -123.742176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.742176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.098694 (E_RNA) where: Base-Base interactions energy: -69.477 where: short stacking energy: -35.792 Base-Backbone interact. energy: 1.699 local terms energy: -60.320746 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -0.997 Dist. restrs. and SS energy: 4.357 (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: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -129.953581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.953581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.597854 (E_RNA) where: Base-Base interactions energy: -73.051 where: short stacking energy: -37.412 Base-Backbone interact. energy: -0.783 local terms energy: -57.763844 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -8.169 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -1.776 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -271.525776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.525776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.887642 (E_RNA) where: Base-Base interactions energy: -187.306 where: short stacking energy: -81.841 Base-Backbone interact. energy: -1.545 local terms energy: -88.036501 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 5.362 (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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -273.248521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.248521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.083179 (E_RNA) where: Base-Base interactions energy: -190.905 where: short stacking energy: -82.097 Base-Backbone interact. energy: -0.424 local terms energy: -87.753984 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -261.762680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.762680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.964207 (E_RNA) where: Base-Base interactions energy: -181.084 where: short stacking energy: -81.541 Base-Backbone interact. energy: -0.407 local terms energy: -86.473391 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -250.053494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.053494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.053655 (E_RNA) where: Base-Base interactions energy: -179.670 where: short stacking energy: -67.716 Base-Backbone interact. energy: 0.813 local terms energy: -75.197102 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -204.562525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.562525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.293516 (E_RNA) where: Base-Base interactions energy: -121.270 where: short stacking energy: -63.303 Base-Backbone interact. energy: -0.917 local terms energy: -88.106441 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 5.731 (S_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: 207 Temperature: 1.150000 Total energy: -197.817546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.817546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.926183 (E_RNA) where: Base-Base interactions energy: -114.371 where: short stacking energy: -62.490 Base-Backbone interact. energy: -0.167 local terms energy: -86.387813 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -184.233690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.233690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.582398 (E_RNA) where: Base-Base interactions energy: -115.092 where: short stacking energy: -63.309 Base-Backbone interact. energy: -1.034 local terms energy: -78.456631 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -9.909 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 10.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -140.070325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.070325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.265328 (E_RNA) where: Base-Base interactions energy: -71.929 where: short stacking energy: -60.385 Base-Backbone interact. energy: 0.444 local terms energy: -71.781182 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -137.218070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.218070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.648963 (E_RNA) where: Base-Base interactions energy: -84.515 where: short stacking energy: -33.411 Base-Backbone interact. energy: -0.763 local terms energy: -59.370510 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 7.431 (S_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: 207 Temperature: 1.350000 Total energy: -121.565831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.565831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.370113 (E_RNA) where: Base-Base interactions energy: -51.408 where: short stacking energy: -25.906 Base-Backbone interact. energy: 0.069 local terms energy: -72.031255 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -0.859 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: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -274.037968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.037968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.000436 (E_RNA) where: Base-Base interactions energy: -182.641 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.577 local terms energy: -96.781978 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -275.827329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.827329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.358527 (E_RNA) where: Base-Base interactions energy: -193.266 where: short stacking energy: -77.121 Base-Backbone interact. energy: -0.731 local terms energy: -87.361366 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -265.328129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.328129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.233218 (E_RNA) where: Base-Base interactions energy: -190.847 where: short stacking energy: -83.388 Base-Backbone interact. energy: -0.926 local terms energy: -80.460602 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -235.217525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.217525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.542686 (E_RNA) where: Base-Base interactions energy: -161.956 where: short stacking energy: -62.455 Base-Backbone interact. energy: -0.246 local terms energy: -78.340472 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -3.382 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 5.325 (S_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: 208 Temperature: 1.100000 Total energy: -196.887115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.887115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.235548 (E_RNA) where: Base-Base interactions energy: -117.649 where: short stacking energy: -59.915 Base-Backbone interact. energy: -0.134 local terms energy: -81.452783 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 2.348 (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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -198.001471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.001471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.245978 (E_RNA) where: Base-Base interactions energy: -121.857 where: short stacking energy: -64.928 Base-Backbone interact. energy: -0.151 local terms energy: -77.237532 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -174.732081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.732081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.348756 (E_RNA) where: Base-Base interactions energy: -117.632 where: short stacking energy: -56.896 Base-Backbone interact. energy: -0.210 local terms energy: -65.506568 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -132.585706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.585706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.362599 (E_RNA) where: Base-Base interactions energy: -66.309 where: short stacking energy: -46.827 Base-Backbone interact. energy: -0.128 local terms energy: -69.925194 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -128.178247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.178247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.697599 (E_RNA) where: Base-Base interactions energy: -75.086 where: short stacking energy: -42.912 Base-Backbone interact. energy: 1.195 local terms energy: -56.806341 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -3.579 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -106.485397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.485397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.282376 (E_RNA) where: Base-Base interactions energy: -45.375 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.393 local terms energy: -67.514504 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 6.797 (S_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: -277.601053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.601053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.975869 (E_RNA) where: Base-Base interactions energy: -188.119 where: short stacking energy: -91.074 Base-Backbone interact. energy: -0.632 local terms energy: -95.225485 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -272.683360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.683360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.118677 (E_RNA) where: Base-Base interactions energy: -186.500 where: short stacking energy: -79.294 Base-Backbone interact. energy: -0.720 local terms energy: -90.898690 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -265.613470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.613470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.253950 (E_RNA) where: Base-Base interactions energy: -182.859 where: short stacking energy: -86.484 Base-Backbone interact. energy: -1.953 local terms energy: -87.441885 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -230.533715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.533715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.895457 (E_RNA) where: Base-Base interactions energy: -142.066 where: short stacking energy: -76.166 Base-Backbone interact. energy: -0.632 local terms energy: -89.198351 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -227.015748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.015748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.733166 (E_RNA) where: Base-Base interactions energy: -158.910 where: short stacking energy: -61.279 Base-Backbone interact. energy: -0.100 local terms energy: -75.722520 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 7.717 (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: 209 Temperature: 1.150000 Total energy: -224.214647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.214647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.749405 (E_RNA) where: Base-Base interactions energy: -137.541 where: short stacking energy: -81.585 Base-Backbone interact. energy: -0.033 local terms energy: -88.175217 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -25.825 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: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -175.006245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.006245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.932950 (E_RNA) where: Base-Base interactions energy: -114.389 where: short stacking energy: -54.673 Base-Backbone interact. energy: 0.002 local terms energy: -72.545577 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 11.927 (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: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -113.698373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.698373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.258163 (E_RNA) where: Base-Base interactions energy: -55.248 where: short stacking energy: -47.063 Base-Backbone interact. energy: -0.014 local terms energy: -63.995922 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -107.030642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.030642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.180619 (E_RNA) where: Base-Base interactions energy: -47.333 where: short stacking energy: -32.738 Base-Backbone interact. energy: 1.052 local terms energy: -64.899676 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 4.150 (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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -103.277833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.277833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.660566 (E_RNA) where: Base-Base interactions energy: -46.647 where: short stacking energy: -35.935 Base-Backbone interact. energy: -0.438 local terms energy: -65.574894 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -3.115 Dist. restrs. and SS energy: 9.383 (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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -271.328905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.328905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.679733 (E_RNA) where: Base-Base interactions energy: -185.409 where: short stacking energy: -79.496 Base-Backbone interact. energy: -0.244 local terms energy: -90.026149 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -271.632818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.632818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.693933 (E_RNA) where: Base-Base interactions energy: -177.940 where: short stacking energy: -71.516 Base-Backbone interact. energy: -1.539 local terms energy: -99.214706 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -264.234922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.234922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.376071 (E_RNA) where: Base-Base interactions energy: -175.583 where: short stacking energy: -89.684 Base-Backbone interact. energy: -0.209 local terms energy: -94.583898 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -210.586179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.586179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.290701 (E_RNA) where: Base-Base interactions energy: -136.140 where: short stacking energy: -74.424 Base-Backbone interact. energy: 3.860 local terms energy: -82.009901 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -219.721271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.721271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.116506 (E_RNA) where: Base-Base interactions energy: -153.918 where: short stacking energy: -57.981 Base-Backbone interact. energy: -0.429 local terms energy: -70.769496 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 5.395 (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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -199.844347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.844347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.697598 (E_RNA) where: Base-Base interactions energy: -133.790 where: short stacking energy: -66.005 Base-Backbone interact. energy: -0.277 local terms energy: -70.630955 where: bonds (distance) C4'-P energy: -9.305 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -146.819097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.819097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.485496 (E_RNA) where: Base-Base interactions energy: -85.384 where: short stacking energy: -40.182 Base-Backbone interact. energy: -0.203 local terms energy: -63.898991 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -139.586306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.586306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.278694 (E_RNA) where: Base-Base interactions energy: -62.877 where: short stacking energy: -52.971 Base-Backbone interact. energy: -2.471 local terms energy: -77.931120 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 3.692 (S_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: 210 Temperature: 1.300000 Total energy: -135.530275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.530275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.323348 (E_RNA) where: Base-Base interactions energy: -82.224 where: short stacking energy: -43.732 Base-Backbone interact. energy: -0.570 local terms energy: -56.528716 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -9.511 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -7.200 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -102.616831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.616831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.281349 (E_RNA) where: Base-Base interactions energy: -53.909 where: short stacking energy: -25.006 Base-Backbone interact. energy: -1.005 local terms energy: -54.367966 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -8.693 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: 1.685 Dist. restrs. and SS energy: 6.665 (S_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: 211 Temperature: 0.900000 Total energy: -272.282046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.282046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.514813 (E_RNA) where: Base-Base interactions energy: -188.779 where: short stacking energy: -83.188 Base-Backbone interact. energy: 0.122 local terms energy: -90.858544 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -268.659196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.659196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.548320 (E_RNA) where: Base-Base interactions energy: -176.712 where: short stacking energy: -90.153 Base-Backbone interact. energy: -0.019 local terms energy: -97.817078 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -259.374843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.374843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.114755 (E_RNA) where: Base-Base interactions energy: -183.837 where: short stacking energy: -79.472 Base-Backbone interact. energy: -0.472 local terms energy: -80.806360 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -238.281998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.281998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.866685 (E_RNA) where: Base-Base interactions energy: -166.338 where: short stacking energy: -68.054 Base-Backbone interact. energy: -0.206 local terms energy: -77.322594 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 5.585 (S_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: 211 Temperature: 1.100000 Total energy: -217.272903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.272903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.546376 (E_RNA) where: Base-Base interactions energy: -133.895 where: short stacking energy: -73.538 Base-Backbone interact. energy: -0.096 local terms energy: -88.555732 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -14.730 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -221.235490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.235490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.251982 (E_RNA) where: Base-Base interactions energy: -138.937 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.189 local terms energy: -84.126067 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -23.121 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: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -171.696844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.696844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.253320 (E_RNA) where: Base-Base interactions energy: -104.507 where: short stacking energy: -56.964 Base-Backbone interact. energy: -0.272 local terms energy: -68.474674 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 1.556 (S_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: 211 Temperature: 1.250000 Total energy: -109.208159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.208159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.474735 (E_RNA) where: Base-Base interactions energy: -46.375 where: short stacking energy: -35.406 Base-Backbone interact. energy: -0.155 local terms energy: -67.944130 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. 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: -105.426115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.426115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.819008 (E_RNA) where: Base-Base interactions energy: -49.411 where: short stacking energy: -35.235 Base-Backbone interact. energy: -0.570 local terms energy: -63.838207 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -104.144596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.144596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.681815 (E_RNA) where: Base-Base interactions energy: -46.575 where: short stacking energy: -29.437 Base-Backbone interact. energy: 1.095 local terms energy: -60.202186 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -274.876292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.876292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.391489 (E_RNA) where: Base-Base interactions energy: -189.385 where: short stacking energy: -83.474 Base-Backbone interact. energy: -0.259 local terms energy: -90.747140 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -280.065525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.065525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.646644 (E_RNA) where: Base-Base interactions energy: -189.141 where: short stacking energy: -92.629 Base-Backbone interact. energy: -1.318 local terms energy: -96.186900 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -252.109440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.109440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.399994 (E_RNA) where: Base-Base interactions energy: -175.580 where: short stacking energy: -67.149 Base-Backbone interact. energy: -0.667 local terms energy: -81.153760 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -11.031 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -261.137213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.137213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.299446 (E_RNA) where: Base-Base interactions energy: -176.510 where: short stacking energy: -78.883 Base-Backbone interact. energy: -0.256 local terms energy: -92.533232 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 8.162 (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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -210.860470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.860470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.783167 (E_RNA) where: Base-Base interactions energy: -132.687 where: short stacking energy: -63.030 Base-Backbone interact. energy: -0.456 local terms energy: -83.640221 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 5.923 (S_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: 212 Temperature: 1.150000 Total energy: -186.776891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.776891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.568096 (E_RNA) where: Base-Base interactions energy: -108.853 where: short stacking energy: -60.437 Base-Backbone interact. energy: -0.260 local terms energy: -80.455110 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -12.641 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. 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: -180.859849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.859849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.040285 (E_RNA) where: Base-Base interactions energy: -111.122 where: short stacking energy: -56.936 Base-Backbone interact. energy: -0.048 local terms energy: -73.870253 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -119.388435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.388435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.373419 (E_RNA) where: Base-Base interactions energy: -52.040 where: short stacking energy: -49.310 Base-Backbone interact. energy: -0.553 local terms energy: -69.780646 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -115.709075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.709075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.820221 (E_RNA) where: Base-Base interactions energy: -62.083 where: short stacking energy: -42.796 Base-Backbone interact. energy: -0.354 local terms energy: -58.383016 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 5.111 (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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -120.320846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.320846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.278826 (E_RNA) where: Base-Base interactions energy: -56.666 where: short stacking energy: -39.882 Base-Backbone interact. energy: -0.707 local terms energy: -66.906286 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -280.979629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.979629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.713366 (E_RNA) where: Base-Base interactions energy: -196.030 where: short stacking energy: -88.261 Base-Backbone interact. energy: -0.791 local terms energy: -91.892230 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -260.391147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.391147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.521360 (E_RNA) where: Base-Base interactions energy: -172.468 where: short stacking energy: -73.763 Base-Backbone interact. energy: -1.843 local terms energy: -93.209995 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 7.130 (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: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -242.951928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.951928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.940143 (E_RNA) where: Base-Base interactions energy: -156.753 where: short stacking energy: -66.812 Base-Backbone interact. energy: -0.127 local terms energy: -90.059242 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -246.124512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.124512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.931249 (E_RNA) where: Base-Base interactions energy: -166.762 where: short stacking energy: -75.827 Base-Backbone interact. energy: 0.090 local terms energy: -89.259197 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 9.807 (S_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: 213 Temperature: 1.100000 Total energy: -203.416712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.416712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.415824 (E_RNA) where: Base-Base interactions energy: -138.635 where: short stacking energy: -63.170 Base-Backbone interact. energy: -0.852 local terms energy: -70.928056 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -14.257 Dist. restrs. and SS energy: 6.999 (S_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: 213 Temperature: 1.150000 Total energy: -180.159628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.159628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.743211 (E_RNA) where: Base-Base interactions energy: -110.656 where: short stacking energy: -67.131 Base-Backbone interact. energy: -0.039 local terms energy: -75.047700 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -178.431357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.431357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.222931 (E_RNA) where: Base-Base interactions energy: -107.360 where: short stacking energy: -55.220 Base-Backbone interact. energy: -0.004 local terms energy: -72.858534 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -7.451 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: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -119.338344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.338344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.266120 (E_RNA) where: Base-Base interactions energy: -53.179 where: short stacking energy: -41.058 Base-Backbone interact. energy: 1.006 local terms energy: -72.093251 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 4.928 (S_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: 213 Temperature: 1.300000 Total energy: -105.486168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.486168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.443695 (E_RNA) where: Base-Base interactions energy: -49.817 where: short stacking energy: -44.944 Base-Backbone interact. energy: -0.450 local terms energy: -59.176588 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -9.179 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -120.336125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.336125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.255257 (E_RNA) where: Base-Base interactions energy: -69.607 where: short stacking energy: -36.990 Base-Backbone interact. energy: 0.455 local terms energy: -59.103632 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 7.919 (S_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: 214 Temperature: 0.900000 Total energy: -282.829659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.829659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.624139 (E_RNA) where: Base-Base interactions energy: -198.764 where: short stacking energy: -88.777 Base-Backbone interact. energy: -1.568 local terms energy: -88.292412 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -264.262248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.262248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.183934 (E_RNA) where: Base-Base interactions energy: -171.755 where: short stacking energy: -75.430 Base-Backbone interact. energy: -0.335 local terms energy: -98.094172 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 5.922 (S_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: 214 Temperature: 1.000000 Total energy: -233.393531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.393531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.452561 (E_RNA) where: Base-Base interactions energy: -150.679 where: short stacking energy: -67.706 Base-Backbone interact. energy: -0.391 local terms energy: -88.382434 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 6.059 (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: 214 Temperature: 1.050000 Total energy: -252.095056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.095056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.648615 (E_RNA) where: Base-Base interactions energy: -170.647 where: short stacking energy: -76.011 Base-Backbone interact. energy: -0.067 local terms energy: -86.934279 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -199.941034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.941034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.797856 (E_RNA) where: Base-Base interactions energy: -126.866 where: short stacking energy: -63.784 Base-Backbone interact. energy: -0.037 local terms energy: -76.895348 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -214.136466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.136466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.627762 (E_RNA) where: Base-Base interactions energy: -138.673 where: short stacking energy: -65.024 Base-Backbone interact. energy: -0.018 local terms energy: -79.936800 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -156.056118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.056118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.951535 (E_RNA) where: Base-Base interactions energy: -92.814 where: short stacking energy: -46.435 Base-Backbone interact. energy: -0.381 local terms energy: -67.756669 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -183.071702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.071702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.279350 (E_RNA) where: Base-Base interactions energy: -109.845 where: short stacking energy: -60.511 Base-Backbone interact. energy: -0.921 local terms energy: -77.513108 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 5.208 (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: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -117.172316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.172316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.363561 (E_RNA) where: Base-Base interactions energy: -56.730 where: short stacking energy: -37.576 Base-Backbone interact. energy: -0.859 local terms energy: -64.773908 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -3.156 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 5.191 (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: 214 Temperature: 1.350000 Total energy: -108.474480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.474480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.471397 (E_RNA) where: Base-Base interactions energy: -47.908 where: short stacking energy: -44.359 Base-Backbone interact. energy: -0.622 local terms energy: -64.941069 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 4.997 (S_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: 215 Temperature: 0.900000 Total energy: -277.379736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.379736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.367976 (E_RNA) where: Base-Base interactions energy: -197.834 where: short stacking energy: -83.016 Base-Backbone interact. energy: -1.208 local terms energy: -85.326380 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -273.798636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.798636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.245974 (E_RNA) where: Base-Base interactions energy: -185.044 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.708 local terms energy: -95.493607 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 7.447 (S_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: 215 Temperature: 1.000000 Total energy: -237.683186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.683186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.870742 (E_RNA) where: Base-Base interactions energy: -150.463 where: short stacking energy: -82.307 Base-Backbone interact. energy: -0.287 local terms energy: -93.120861 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 6.188 (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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -263.055839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.055839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.530865 (E_RNA) where: Base-Base interactions energy: -182.901 where: short stacking energy: -78.755 Base-Backbone interact. energy: -0.384 local terms energy: -88.246446 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 8.475 (S_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: 215 Temperature: 1.100000 Total energy: -182.599331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.599331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.823033 (E_RNA) where: Base-Base interactions energy: -109.088 where: short stacking energy: -56.635 Base-Backbone interact. energy: -0.246 local terms energy: -75.489549 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -6.752 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: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -223.100006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.100006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.511546 (E_RNA) where: Base-Base interactions energy: -145.541 where: short stacking energy: -74.057 Base-Backbone interact. energy: -1.324 local terms energy: -81.646424 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -146.686756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.686756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.229242 (E_RNA) where: Base-Base interactions energy: -81.441 where: short stacking energy: -51.577 Base-Backbone interact. energy: -0.623 local terms energy: -70.164908 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 5.542 (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: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -165.570062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.570062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.639095 (E_RNA) where: Base-Base interactions energy: -100.046 where: short stacking energy: -49.603 Base-Backbone interact. energy: -0.053 local terms energy: -71.539695 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -10.599 Dist. restrs. and SS energy: 6.069 (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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -103.419515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.419515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.811663 (E_RNA) where: Base-Base interactions energy: -40.683 where: short stacking energy: -29.881 Base-Backbone interact. energy: -0.305 local terms energy: -67.823568 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -2.508 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -111.610077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.610077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.239734 (E_RNA) where: Base-Base interactions energy: -60.355 where: short stacking energy: -38.943 Base-Backbone interact. energy: -0.223 local terms energy: -54.661418 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -11.130 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 3.630 (S_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: 216 Temperature: 0.900000 Total energy: -279.310107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.310107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.619727 (E_RNA) where: Base-Base interactions energy: -198.415 where: short stacking energy: -88.661 Base-Backbone interact. energy: -0.445 local terms energy: -84.759308 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -272.827461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.827461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.164718 (E_RNA) where: Base-Base interactions energy: -178.880 where: short stacking energy: -82.435 Base-Backbone interact. energy: -0.931 local terms energy: -98.354153 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 5.337 (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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -272.237320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.237320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.944453 (E_RNA) where: Base-Base interactions energy: -197.061 where: short stacking energy: -84.988 Base-Backbone interact. energy: -1.474 local terms energy: -82.408876 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -18.398 Dist. restrs. and SS energy: 8.707 (S_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: 216 Temperature: 1.050000 Total energy: -221.163037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.163037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.191784 (E_RNA) where: Base-Base interactions energy: -142.347 where: short stacking energy: -67.114 Base-Backbone interact. energy: -0.403 local terms energy: -83.442342 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 5.029 (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: 216 Temperature: 1.100000 Total energy: -236.680992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.680992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.323143 (E_RNA) where: Base-Base interactions energy: -156.092 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.047 local terms energy: -85.183938 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 4.642 (S_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: 216 Temperature: 1.150000 Total energy: -190.746980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.746980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.868490 (E_RNA) where: Base-Base interactions energy: -116.048 where: short stacking energy: -63.025 Base-Backbone interact. energy: -0.119 local terms energy: -77.701855 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -188.176940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.176940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.107012 (E_RNA) where: Base-Base interactions energy: -122.292 where: short stacking energy: -64.688 Base-Backbone interact. energy: -0.268 local terms energy: -72.546314 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. 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: -142.765456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.765456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.343688 (E_RNA) where: Base-Base interactions energy: -78.122 where: short stacking energy: -47.298 Base-Backbone interact. energy: 1.384 local terms energy: -68.606097 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 2.578 (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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -108.464896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.464896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.588746 (E_RNA) where: Base-Base interactions energy: -58.275 where: short stacking energy: -27.793 Base-Backbone interact. energy: -0.475 local terms energy: -57.839208 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 8.124 (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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -107.813237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.813237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.548694 (E_RNA) where: Base-Base interactions energy: -60.682 where: short stacking energy: -31.737 Base-Backbone interact. energy: -0.205 local terms energy: -54.661654 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: 3.677 Dist. restrs. and SS energy: 7.735 (S_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: 217 Temperature: 0.900000 Total energy: -301.864504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.864504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.716747 (E_RNA) where: Base-Base interactions energy: -209.964 where: short stacking energy: -87.536 Base-Backbone interact. energy: -1.137 local terms energy: -97.615222 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -275.746943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.746943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.398812 (E_RNA) where: Base-Base interactions energy: -181.042 where: short stacking energy: -80.812 Base-Backbone interact. energy: -0.120 local terms energy: -99.236815 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -271.980528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.980528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.832492 (E_RNA) where: Base-Base interactions energy: -191.552 where: short stacking energy: -89.128 Base-Backbone interact. energy: -1.167 local terms energy: -87.113289 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -248.085189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.085189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.133022 (E_RNA) where: Base-Base interactions energy: -165.692 where: short stacking energy: -82.617 Base-Backbone interact. energy: -0.048 local terms energy: -87.392457 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 5.048 (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: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -220.196066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.196066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.288908 (E_RNA) where: Base-Base interactions energy: -137.506 where: short stacking energy: -73.213 Base-Backbone interact. energy: 2.458 local terms energy: -91.241220 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -200.684207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.684207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.636497 (E_RNA) where: Base-Base interactions energy: -138.276 where: short stacking energy: -64.364 Base-Backbone interact. energy: -0.563 local terms energy: -65.798272 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -168.151358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.151358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.742817 (E_RNA) where: Base-Base interactions energy: -106.988 where: short stacking energy: -59.411 Base-Backbone interact. energy: -0.255 local terms energy: -62.499986 where: bonds (distance) C4'-P energy: -9.035 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -117.762524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.762524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.293978 (E_RNA) where: Base-Base interactions energy: -46.374 where: short stacking energy: -46.374 Base-Backbone interact. energy: -0.431 local terms energy: -73.489348 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -11.248 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. 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: -117.448336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.448336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.054422 (E_RNA) where: Base-Base interactions energy: -52.225 where: short stacking energy: -41.234 Base-Backbone interact. energy: 0.369 local terms energy: -72.198218 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -105.415444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.415444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.997820 (E_RNA) where: Base-Base interactions energy: -40.929 where: short stacking energy: -39.462 Base-Backbone interact. energy: -0.097 local terms energy: -67.971361 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 3.582 (S_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: 218 Temperature: 0.900000 Total energy: -279.072634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.072634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.734775 (E_RNA) where: Base-Base interactions energy: -189.574 where: short stacking energy: -92.915 Base-Backbone interact. energy: -0.814 local terms energy: -95.346734 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -267.932540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.932540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.809860 (E_RNA) where: Base-Base interactions energy: -183.589 where: short stacking energy: -82.155 Base-Backbone interact. energy: -1.183 local terms energy: -89.038005 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -238.404707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.404707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.053149 (E_RNA) where: Base-Base interactions energy: -154.967 where: short stacking energy: -69.378 Base-Backbone interact. energy: -0.654 local terms energy: -88.432274 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -256.180043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.180043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.180590 (E_RNA) where: Base-Base interactions energy: -175.488 where: short stacking energy: -87.693 Base-Backbone interact. energy: 0.794 local terms energy: -88.486466 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 7.001 (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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -202.517713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.517713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.646239 (E_RNA) where: Base-Base interactions energy: -129.663 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.790 local terms energy: -77.194159 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 5.129 (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: 218 Temperature: 1.150000 Total energy: -177.126765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.126765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.798607 (E_RNA) where: Base-Base interactions energy: -114.898 where: short stacking energy: -47.500 Base-Backbone interact. energy: -0.673 local terms energy: -63.227293 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -4.458 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: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -194.893945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.893945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.581075 (E_RNA) where: Base-Base interactions energy: -114.097 where: short stacking energy: -59.419 Base-Backbone interact. energy: -0.068 local terms energy: -85.416400 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 4.687 (S_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: 218 Temperature: 1.250000 Total energy: -136.812592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.812592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.426386 (E_RNA) where: Base-Base interactions energy: -78.316 where: short stacking energy: -37.323 Base-Backbone interact. energy: -0.895 local terms energy: -61.215015 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -123.831014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.831014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.331697 (E_RNA) where: Base-Base interactions energy: -63.528 where: short stacking energy: -43.212 Base-Backbone interact. energy: -0.473 local terms energy: -62.330317 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -5.261 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -103.675509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.675509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.167855 (E_RNA) where: Base-Base interactions energy: -39.472 where: short stacking energy: -36.438 Base-Backbone interact. energy: -0.252 local terms energy: -67.443216 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 3.492 (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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -277.073134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.073134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.195086 (E_RNA) where: Base-Base interactions energy: -199.576 where: short stacking energy: -95.304 Base-Backbone interact. energy: -1.195 local terms energy: -83.424520 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -280.016260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.016260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.094988 (E_RNA) where: Base-Base interactions energy: -189.598 where: short stacking energy: -82.947 Base-Backbone interact. energy: -0.769 local terms energy: -95.727103 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -235.914212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.914212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.282757 (E_RNA) where: Base-Base interactions energy: -157.328 where: short stacking energy: -78.795 Base-Backbone interact. energy: 0.607 local terms energy: -84.562098 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -252.805161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.805161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.834380 (E_RNA) where: Base-Base interactions energy: -170.653 where: short stacking energy: -82.268 Base-Backbone interact. energy: -0.518 local terms energy: -88.662559 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -207.319888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.319888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.593794 (E_RNA) where: Base-Base interactions energy: -130.551 where: short stacking energy: -71.511 Base-Backbone interact. energy: -0.145 local terms energy: -83.897910 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -16.850 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -189.158062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.158062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.861383 (E_RNA) where: Base-Base interactions energy: -113.163 where: short stacking energy: -65.246 Base-Backbone interact. energy: -1.189 local terms energy: -76.509857 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -15.048 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: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -184.622233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.622233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.244593 (E_RNA) where: Base-Base interactions energy: -116.320 where: short stacking energy: -64.275 Base-Backbone interact. energy: -0.407 local terms energy: -76.517764 where: bonds (distance) C4'-P energy: -8.374 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 8.622 (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: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -135.742185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.742185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.590046 (E_RNA) where: Base-Base interactions energy: -65.483 where: short stacking energy: -40.050 Base-Backbone interact. energy: -0.120 local terms energy: -72.987355 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -101.177384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.177384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.136349 (E_RNA) where: Base-Base interactions energy: -35.962 where: short stacking energy: -26.714 Base-Backbone interact. energy: -0.364 local terms energy: -66.810542 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -2.607 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: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -111.806292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.806292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.323502 (E_RNA) where: Base-Base interactions energy: -52.788 where: short stacking energy: -39.590 Base-Backbone interact. energy: 0.398 local terms energy: -63.932826 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 4.517 (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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -285.763035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.763035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.043338 (E_RNA) where: Base-Base interactions energy: -194.228 where: short stacking energy: -95.464 Base-Backbone interact. energy: -0.365 local terms energy: -98.449986 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -266.231777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.231777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.449153 (E_RNA) where: Base-Base interactions energy: -183.332 where: short stacking energy: -71.946 Base-Backbone interact. energy: -1.097 local terms energy: -88.020917 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -265.517728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.517728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.568219 (E_RNA) where: Base-Base interactions energy: -181.954 where: short stacking energy: -87.949 Base-Backbone interact. energy: -0.951 local terms energy: -88.663339 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 6.050 (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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -235.642756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.642756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.803318 (E_RNA) where: Base-Base interactions energy: -153.903 where: short stacking energy: -72.369 Base-Backbone interact. energy: -0.027 local terms energy: -87.873954 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -191.497585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.497585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.496177 (E_RNA) where: Base-Base interactions energy: -108.395 where: short stacking energy: -54.878 Base-Backbone interact. energy: -0.228 local terms energy: -86.872830 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -194.166014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.166014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.906869 (E_RNA) where: Base-Base interactions energy: -125.440 where: short stacking energy: -52.248 Base-Backbone interact. energy: -0.349 local terms energy: -73.117776 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 4.741 (S_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: 220 Temperature: 1.200000 Total energy: -201.420990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.420990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.812557 (E_RNA) where: Base-Base interactions energy: -126.305 where: short stacking energy: -67.345 Base-Backbone interact. energy: -0.412 local terms energy: -78.095603 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -132.671811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.671811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.332510 (E_RNA) where: Base-Base interactions energy: -58.178 where: short stacking energy: -47.854 Base-Backbone interact. energy: -0.896 local terms energy: -77.258729 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -110.649571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.649571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.898937 (E_RNA) where: Base-Base interactions energy: -49.482 where: short stacking energy: -39.582 Base-Backbone interact. energy: -0.128 local terms energy: -66.289003 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -116.922361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.922361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.928682 (E_RNA) where: Base-Base interactions energy: -56.984 where: short stacking energy: -40.483 Base-Backbone interact. energy: -0.109 local terms energy: -63.836379 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -10.234 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -288.012366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.012366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.739565 (E_RNA) where: Base-Base interactions energy: -204.896 where: short stacking energy: -94.377 Base-Backbone interact. energy: -0.190 local terms energy: -89.653424 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 6.727 (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: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -281.701040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.701040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655966 (E_RNA) where: Base-Base interactions energy: -199.288 where: short stacking energy: -94.636 Base-Backbone interact. energy: -0.986 local terms energy: -87.381812 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -269.426221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.426221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.086306 (E_RNA) where: Base-Base interactions energy: -192.524 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.464 local terms energy: -85.098596 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 8.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -234.432896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.432896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.476116 (E_RNA) where: Base-Base interactions energy: -154.092 where: short stacking energy: -76.565 Base-Backbone interact. energy: -0.581 local terms energy: -83.802804 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -211.982896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.982896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.293612 (E_RNA) where: Base-Base interactions energy: -135.922 where: short stacking energy: -75.510 Base-Backbone interact. energy: 0.791 local terms energy: -81.162492 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 4.311 (S_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: 221 Temperature: 1.150000 Total energy: -184.483672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.483672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.198832 (E_RNA) where: Base-Base interactions energy: -122.282 where: short stacking energy: -57.493 Base-Backbone interact. energy: -0.294 local terms energy: -73.623677 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 11.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -212.952393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.952393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.978650 (E_RNA) where: Base-Base interactions energy: -151.382 where: short stacking energy: -63.463 Base-Backbone interact. energy: -0.732 local terms energy: -63.864544 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -1.469 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -145.349167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.349167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.896241 (E_RNA) where: Base-Base interactions energy: -84.131 where: short stacking energy: -46.682 Base-Backbone interact. energy: -0.950 local terms energy: -62.815458 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -11.113 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: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -140.452328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.452328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.091261 (E_RNA) where: Base-Base interactions energy: -71.781 where: short stacking energy: -46.340 Base-Backbone interact. energy: -0.241 local terms energy: -75.069405 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -9.460 Dist. restrs. and SS energy: 6.639 (S_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: 221 Temperature: 1.350000 Total energy: -107.604332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.604332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.019167 (E_RNA) where: Base-Base interactions energy: -50.637 where: short stacking energy: -27.617 Base-Backbone interact. energy: 1.029 local terms energy: -60.411571 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: 2.320 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -280.760083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.760083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.208854 (E_RNA) where: Base-Base interactions energy: -189.779 where: short stacking energy: -89.899 Base-Backbone interact. energy: -0.530 local terms energy: -95.900201 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 5.449 (S_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: 222 Temperature: 0.950000 Total energy: -264.681081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.681081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.626943 (E_RNA) where: Base-Base interactions energy: -184.205 where: short stacking energy: -82.392 Base-Backbone interact. energy: -0.702 local terms energy: -85.719829 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -254.063975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.063975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.340767 (E_RNA) where: Base-Base interactions energy: -186.655 where: short stacking energy: -75.664 Base-Backbone interact. energy: -1.050 local terms energy: -73.635332 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -236.882353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.882353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.527614 (E_RNA) where: Base-Base interactions energy: -159.943 where: short stacking energy: -75.070 Base-Backbone interact. energy: -0.260 local terms energy: -81.324726 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 4.645 (S_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: 222 Temperature: 1.100000 Total energy: -210.323901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.323901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.784789 (E_RNA) where: Base-Base interactions energy: -121.249 where: short stacking energy: -62.537 Base-Backbone interact. energy: -1.278 local terms energy: -92.257596 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 4.461 (S_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: 222 Temperature: 1.150000 Total energy: -183.614885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.614885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.722727 (E_RNA) where: Base-Base interactions energy: -114.645 where: short stacking energy: -63.505 Base-Backbone interact. energy: -0.335 local terms energy: -75.742572 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 7.108 (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: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -158.366544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.366544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.475852 (E_RNA) where: Base-Base interactions energy: -92.738 where: short stacking energy: -62.303 Base-Backbone interact. energy: -0.468 local terms energy: -71.270293 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 6.109 (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: 222 Temperature: 1.250000 Total energy: -140.655221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.655221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.995811 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -56.203 Base-Backbone interact. energy: -0.078 local terms energy: -74.295736 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -11.005 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: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -107.156371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.156371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.783790 (E_RNA) where: Base-Base interactions energy: -56.600 where: short stacking energy: -26.707 Base-Backbone interact. energy: 0.974 local terms energy: -54.158511 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -5.996 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -109.456938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.456938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.463690 (E_RNA) where: Base-Base interactions energy: -49.823 where: short stacking energy: -33.956 Base-Backbone interact. energy: -1.158 local terms energy: -62.482531 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: 0.258 Dist. restrs. and SS energy: 4.007 (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: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -281.578579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.578579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.628151 (E_RNA) where: Base-Base interactions energy: -191.801 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.542 local terms energy: -96.284875 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 7.050 (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: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -268.818416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.818416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.522709 (E_RNA) where: Base-Base interactions energy: -181.849 where: short stacking energy: -80.967 Base-Backbone interact. energy: -1.039 local terms energy: -91.635092 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -256.971194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.971194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.484202 (E_RNA) where: Base-Base interactions energy: -179.077 where: short stacking energy: -77.625 Base-Backbone interact. energy: -0.049 local terms energy: -83.358942 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -247.344122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.344122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.316139 (E_RNA) where: Base-Base interactions energy: -160.681 where: short stacking energy: -79.076 Base-Backbone interact. energy: -0.188 local terms energy: -90.448091 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -198.397232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.397232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.353431 (E_RNA) where: Base-Base interactions energy: -116.057 where: short stacking energy: -62.687 Base-Backbone interact. energy: -0.059 local terms energy: -84.237614 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -13.495 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: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -172.688381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.688381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.048649 (E_RNA) where: Base-Base interactions energy: -109.128 where: short stacking energy: -58.214 Base-Backbone interact. energy: -0.406 local terms energy: -66.513960 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -1.016 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -157.166474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.166474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.539266 (E_RNA) where: Base-Base interactions energy: -93.893 where: short stacking energy: -57.570 Base-Backbone interact. energy: 0.779 local terms energy: -65.425240 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -136.377663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.377663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.360706 (E_RNA) where: Base-Base interactions energy: -74.334 where: short stacking energy: -31.389 Base-Backbone interact. energy: -0.061 local terms energy: -63.966461 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -2.408 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: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -131.604522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.604522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.370778 (E_RNA) where: Base-Base interactions energy: -66.608 where: short stacking energy: -32.414 Base-Backbone interact. energy: -0.403 local terms energy: -73.359704 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -97.766013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.766013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.354424 (E_RNA) where: Base-Base interactions energy: -32.686 where: short stacking energy: -29.086 Base-Backbone interact. energy: -0.219 local terms energy: -67.449655 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 2.588 (S_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: 224 Temperature: 0.900000 Total energy: -282.862170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.862170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.654785 (E_RNA) where: Base-Base interactions energy: -194.498 where: short stacking energy: -91.792 Base-Backbone interact. energy: -1.183 local terms energy: -93.974499 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 6.793 (S_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: 224 Temperature: 0.950000 Total energy: -291.704381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.704381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.990154 (E_RNA) where: Base-Base interactions energy: -199.843 where: short stacking energy: -88.938 Base-Backbone interact. energy: 0.294 local terms energy: -99.440473 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -265.444275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.444275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.493803 (E_RNA) where: Base-Base interactions energy: -185.000 where: short stacking energy: -69.790 Base-Backbone interact. energy: -0.697 local terms energy: -85.796151 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 6.050 (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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -224.148535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.148535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.395516 (E_RNA) where: Base-Base interactions energy: -150.188 where: short stacking energy: -70.565 Base-Backbone interact. energy: -0.899 local terms energy: -78.308087 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 5.247 (S_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: 224 Temperature: 1.100000 Total energy: -197.915115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.915115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.084870 (E_RNA) where: Base-Base interactions energy: -118.388 where: short stacking energy: -69.851 Base-Backbone interact. energy: -0.237 local terms energy: -80.459792 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -192.778987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.778987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.550939 (E_RNA) where: Base-Base interactions energy: -116.271 where: short stacking energy: -56.835 Base-Backbone interact. energy: 0.633 local terms energy: -78.913592 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -11.323 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: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -110.532403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.532403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.667266 (E_RNA) where: Base-Base interactions energy: -53.571 where: short stacking energy: -47.071 Base-Backbone interact. energy: -0.715 local terms energy: -63.381670 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -145.342759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.342759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.251007 (E_RNA) where: Base-Base interactions energy: -74.691 where: short stacking energy: -60.623 Base-Backbone interact. energy: -0.158 local terms energy: -73.401818 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -157.949933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.949933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.546302 (E_RNA) where: Base-Base interactions energy: -89.616 where: short stacking energy: -44.467 Base-Backbone interact. energy: -1.215 local terms energy: -71.715397 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -102.190114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.190114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.408003 (E_RNA) where: Base-Base interactions energy: -47.165 where: short stacking energy: -33.897 Base-Backbone interact. energy: 0.307 local terms energy: -58.550647 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 3.218 (S_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: 225 Temperature: 0.900000 Total energy: -290.506425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.506425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.183132 (E_RNA) where: Base-Base interactions energy: -201.749 where: short stacking energy: -87.441 Base-Backbone interact. energy: -1.699 local terms energy: -93.735039 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -262.657192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.657192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.272606 (E_RNA) where: Base-Base interactions energy: -185.024 where: short stacking energy: -74.774 Base-Backbone interact. energy: -0.271 local terms energy: -83.977764 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 6.615 (S_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: 225 Temperature: 1.000000 Total energy: -264.806905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.806905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.899436 (E_RNA) where: Base-Base interactions energy: -182.443 where: short stacking energy: -83.050 Base-Backbone interact. energy: -0.277 local terms energy: -90.179922 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 8.093 (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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -227.104511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.104511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.006793 (E_RNA) where: Base-Base interactions energy: -135.680 where: short stacking energy: -78.110 Base-Backbone interact. energy: 0.136 local terms energy: -93.463145 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -23.445 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: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -201.404216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.404216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.498870 (E_RNA) where: Base-Base interactions energy: -123.162 where: short stacking energy: -65.141 Base-Backbone interact. energy: 2.118 local terms energy: -83.454262 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -209.464409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.464409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.028920 (E_RNA) where: Base-Base interactions energy: -127.160 where: short stacking energy: -74.406 Base-Backbone interact. energy: -0.190 local terms energy: -86.678787 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 4.565 (S_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: 225 Temperature: 1.200000 Total energy: -127.884629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.884629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.832859 (E_RNA) where: Base-Base interactions energy: -63.620 where: short stacking energy: -35.276 Base-Backbone interact. energy: -0.507 local terms energy: -69.705942 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 5.948 (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: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -178.056123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.056123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.102150 (E_RNA) where: Base-Base interactions energy: -118.107 where: short stacking energy: -69.063 Base-Backbone interact. energy: -0.027 local terms energy: -62.968204 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -120.657771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.657771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.816096 (E_RNA) where: Base-Base interactions energy: -51.726 where: short stacking energy: -40.690 Base-Backbone interact. energy: -0.326 local terms energy: -69.764601 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -2.502 Dist. restrs. and SS energy: 1.158 (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: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -118.574878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.574878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.888357 (E_RNA) where: Base-Base interactions energy: -59.740 where: short stacking energy: -40.954 Base-Backbone interact. energy: -0.161 local terms energy: -62.987441 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -275.431786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.431786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.482289 (E_RNA) where: Base-Base interactions energy: -193.651 where: short stacking energy: -76.921 Base-Backbone interact. energy: 1.187 local terms energy: -89.018504 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 6.051 (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: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -259.724933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.724933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.370235 (E_RNA) where: Base-Base interactions energy: -181.621 where: short stacking energy: -75.950 Base-Backbone interact. energy: -0.366 local terms energy: -82.383412 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -261.914954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.914954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.439161 (E_RNA) where: Base-Base interactions energy: -185.864 where: short stacking energy: -73.962 Base-Backbone interact. energy: -1.311 local terms energy: -80.264234 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -238.048304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.048304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.404096 (E_RNA) where: Base-Base interactions energy: -141.255 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.241 local terms energy: -97.908082 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -21.926 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: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -200.866322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.866322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.181899 (E_RNA) where: Base-Base interactions energy: -124.682 where: short stacking energy: -65.346 Base-Backbone interact. energy: 0.175 local terms energy: -80.675206 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 4.316 (S_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: 226 Temperature: 1.150000 Total energy: -207.777926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.777926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.637866 (E_RNA) where: Base-Base interactions energy: -132.597 where: short stacking energy: -62.234 Base-Backbone interact. energy: -0.330 local terms energy: -75.711137 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -183.460039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.460039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.347768 (E_RNA) where: Base-Base interactions energy: -105.212 where: short stacking energy: -60.597 Base-Backbone interact. energy: -0.755 local terms energy: -79.380221 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 1.888 (S_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: 226 Temperature: 1.250000 Total energy: -144.302824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.302824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.150918 (E_RNA) where: Base-Base interactions energy: -83.453 where: short stacking energy: -49.224 Base-Backbone interact. energy: -0.485 local terms energy: -68.212352 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 7.848 (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: 226 Temperature: 1.300000 Total energy: -119.374136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.374136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.872698 (E_RNA) where: Base-Base interactions energy: -53.839 where: short stacking energy: -36.203 Base-Backbone interact. energy: 0.794 local terms energy: -67.826891 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -4.004 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: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -105.222770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.222770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.412022 (E_RNA) where: Base-Base interactions energy: -43.499 where: short stacking energy: -39.941 Base-Backbone interact. energy: -0.539 local terms energy: -70.374338 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: 9.189 (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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -277.922438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.922438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.987373 (E_RNA) where: Base-Base interactions energy: -198.587 where: short stacking energy: -73.028 Base-Backbone interact. energy: -0.163 local terms energy: -86.237244 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 7.065 (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: 227 Temperature: 0.950000 Total energy: -259.972692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.972692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.568492 (E_RNA) where: Base-Base interactions energy: -174.742 where: short stacking energy: -75.596 Base-Backbone interact. energy: -1.065 local terms energy: -88.761160 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -249.774773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.774773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.124296 (E_RNA) where: Base-Base interactions energy: -171.878 where: short stacking energy: -77.279 Base-Backbone interact. energy: -0.574 local terms energy: -83.672807 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 6.350 (S_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: 227 Temperature: 1.050000 Total energy: -201.354234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.354234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.130467 (E_RNA) where: Base-Base interactions energy: -126.320 where: short stacking energy: -73.448 Base-Backbone interact. energy: -1.606 local terms energy: -77.204537 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -214.248030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.248030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.721677 (E_RNA) where: Base-Base interactions energy: -135.874 where: short stacking energy: -72.667 Base-Backbone interact. energy: -0.321 local terms energy: -79.526701 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -17.352 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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -182.165887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.165887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.985112 (E_RNA) where: Base-Base interactions energy: -105.459 where: short stacking energy: -59.342 Base-Backbone interact. energy: -0.179 local terms energy: -77.347476 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 0.819 (S_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: 227 Temperature: 1.200000 Total energy: -177.809542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.809542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.410996 (E_RNA) where: Base-Base interactions energy: -109.038 where: short stacking energy: -59.185 Base-Backbone interact. energy: 0.687 local terms energy: -73.060503 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -140.557533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.557533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.650621 (E_RNA) where: Base-Base interactions energy: -74.183 where: short stacking energy: -40.496 Base-Backbone interact. energy: -0.348 local terms energy: -70.119648 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 4.093 (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: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -117.287797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.287797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.198350 (E_RNA) where: Base-Base interactions energy: -45.703 where: short stacking energy: -33.792 Base-Backbone interact. energy: -0.225 local terms energy: -74.270664 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 2.911 (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: 227 Temperature: 1.350000 Total energy: -113.374089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.374089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.101001 (E_RNA) where: Base-Base interactions energy: -61.740 where: short stacking energy: -20.684 Base-Backbone interact. energy: -1.138 local terms energy: -55.223032 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: 2.437 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -272.873161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.873161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.468253 (E_RNA) where: Base-Base interactions energy: -199.485 where: short stacking energy: -75.069 Base-Backbone interact. energy: -0.708 local terms energy: -78.275072 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -272.241774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.241774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.503521 (E_RNA) where: Base-Base interactions energy: -185.266 where: short stacking energy: -78.492 Base-Backbone interact. energy: -0.926 local terms energy: -91.311731 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -243.887285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.887285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.836528 (E_RNA) where: Base-Base interactions energy: -165.777 where: short stacking energy: -70.644 Base-Backbone interact. energy: 0.400 local terms energy: -84.459937 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 5.949 (S_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: 228 Temperature: 1.050000 Total energy: -217.923229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.923229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.075627 (E_RNA) where: Base-Base interactions energy: -132.978 where: short stacking energy: -76.485 Base-Backbone interact. energy: -0.151 local terms energy: -87.946894 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -186.926229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.926229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.292306 (E_RNA) where: Base-Base interactions energy: -109.388 where: short stacking energy: -55.284 Base-Backbone interact. energy: -0.094 local terms energy: -79.810771 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -7.717 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: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -206.153700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.153700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.959340 (E_RNA) where: Base-Base interactions energy: -127.285 where: short stacking energy: -69.885 Base-Backbone interact. energy: -0.307 local terms energy: -81.367452 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 2.806 (S_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: 228 Temperature: 1.200000 Total energy: -145.430400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.430400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.196908 (E_RNA) where: Base-Base interactions energy: -73.846 where: short stacking energy: -51.486 Base-Backbone interact. energy: -0.060 local terms energy: -73.290922 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -120.530480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.530480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.143598 (E_RNA) where: Base-Base interactions energy: -52.029 where: short stacking energy: -42.467 Base-Backbone interact. energy: -0.998 local terms energy: -71.116571 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 3.613 (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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -126.831746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.831746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.835475 (E_RNA) where: Base-Base interactions energy: -76.606 where: short stacking energy: -24.232 Base-Backbone interact. energy: -0.032 local terms energy: -56.197783 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: 0.723 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -106.137554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.137554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.916237 (E_RNA) where: Base-Base interactions energy: -58.037 where: short stacking energy: -41.550 Base-Backbone interact. energy: 0.460 local terms energy: -53.338786 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -8.241 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 4.779 (S_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: 229 Temperature: 0.900000 Total energy: -281.264876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.264876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.391475 (E_RNA) where: Base-Base interactions energy: -198.058 where: short stacking energy: -76.838 Base-Backbone interact. energy: -0.459 local terms energy: -89.874601 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 7.127 (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: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -263.812142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.812142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.775719 (E_RNA) where: Base-Base interactions energy: -179.995 where: short stacking energy: -73.555 Base-Backbone interact. energy: -0.630 local terms energy: -88.151039 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 4.964 (S_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: 229 Temperature: 1.000000 Total energy: -265.167042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.167042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.700749 (E_RNA) where: Base-Base interactions energy: -178.405 where: short stacking energy: -76.535 Base-Backbone interact. energy: -0.208 local terms energy: -94.087852 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -213.297271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.297271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.391408 (E_RNA) where: Base-Base interactions energy: -126.118 where: short stacking energy: -70.455 Base-Backbone interact. energy: -0.129 local terms energy: -90.144340 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -16.067 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -208.815132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.815132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.032021 (E_RNA) where: Base-Base interactions energy: -124.726 where: short stacking energy: -74.969 Base-Backbone interact. energy: -0.028 local terms energy: -86.278397 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -18.154 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -213.593665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.593665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.671688 (E_RNA) where: Base-Base interactions energy: -139.796 where: short stacking energy: -80.816 Base-Backbone interact. energy: -0.127 local terms energy: -74.748202 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -158.075105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.075105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.948136 (E_RNA) where: Base-Base interactions energy: -85.067 where: short stacking energy: -57.829 Base-Backbone interact. energy: -0.311 local terms energy: -75.569545 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -119.350187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.350187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.758091 (E_RNA) where: Base-Base interactions energy: -61.986 where: short stacking energy: -39.293 Base-Backbone interact. energy: -0.220 local terms energy: -63.552583 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 6.408 (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: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -109.226681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.226681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.060822 (E_RNA) where: Base-Base interactions energy: -48.781 where: short stacking energy: -31.942 Base-Backbone interact. energy: -0.240 local terms energy: -67.039515 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 6.834 (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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -113.687902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.687902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.801653 (E_RNA) where: Base-Base interactions energy: -60.852 where: short stacking energy: -45.988 Base-Backbone interact. energy: -0.129 local terms energy: -54.820768 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -3.727 tors. eta vs tors. theta energy: -6.837 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: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -272.016874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.016874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.951049 (E_RNA) where: Base-Base interactions energy: -194.144 where: short stacking energy: -85.781 Base-Backbone interact. energy: -1.220 local terms energy: -83.586839 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -263.227504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.227504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.740050 (E_RNA) where: Base-Base interactions energy: -187.855 where: short stacking energy: -83.641 Base-Backbone interact. energy: -1.184 local terms energy: -80.700715 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -249.275765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.275765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.830954 (E_RNA) where: Base-Base interactions energy: -182.920 where: short stacking energy: -76.570 Base-Backbone interact. energy: 2.359 local terms energy: -76.269958 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -199.245022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.245022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.396290 (E_RNA) where: Base-Base interactions energy: -121.219 where: short stacking energy: -74.421 Base-Backbone interact. energy: -0.251 local terms energy: -82.925931 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -212.486775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.486775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.126809 (E_RNA) where: Base-Base interactions energy: -132.214 where: short stacking energy: -77.177 Base-Backbone interact. energy: -1.086 local terms energy: -88.826739 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 9.640 (S_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: 230 Temperature: 1.150000 Total energy: -191.992350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.992350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.205845 (E_RNA) where: Base-Base interactions energy: -113.939 where: short stacking energy: -57.979 Base-Backbone interact. energy: -0.501 local terms energy: -78.765822 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -126.198829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.198829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.107518 (E_RNA) where: Base-Base interactions energy: -61.585 where: short stacking energy: -40.190 Base-Backbone interact. energy: 0.386 local terms energy: -71.908913 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 6.909 (S_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: 230 Temperature: 1.250000 Total energy: -140.962459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.962459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.594988 (E_RNA) where: Base-Base interactions energy: -63.109 where: short stacking energy: -46.944 Base-Backbone interact. energy: -0.186 local terms energy: -79.300328 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -8.388 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: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -124.798272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.798272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.448530 (E_RNA) where: Base-Base interactions energy: -52.552 where: short stacking energy: -34.190 Base-Backbone interact. energy: -0.284 local terms energy: -73.612649 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -5.080 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: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -117.906213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.906213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.344342 (E_RNA) where: Base-Base interactions energy: -59.247 where: short stacking energy: -38.362 Base-Backbone interact. energy: -0.455 local terms energy: -59.643099 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -3.624 Dist. restrs. and SS energy: 1.438 (S_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: 231 Temperature: 0.900000 Total energy: -283.480972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.480972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.982592 (E_RNA) where: Base-Base interactions energy: -193.518 where: short stacking energy: -81.427 Base-Backbone interact. energy: -1.164 local terms energy: -95.299817 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -264.245660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.245660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.570418 (E_RNA) where: Base-Base interactions energy: -182.842 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.189 local terms energy: -87.540069 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -253.612656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.612656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.752355 (E_RNA) where: Base-Base interactions energy: -176.875 where: short stacking energy: -69.648 Base-Backbone interact. energy: 0.545 local terms energy: -83.421857 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -213.781112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.781112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.008842 (E_RNA) where: Base-Base interactions energy: -123.416 where: short stacking energy: -68.893 Base-Backbone interact. energy: -0.003 local terms energy: -95.590220 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -197.271205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.271205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.280644 (E_RNA) where: Base-Base interactions energy: -131.666 where: short stacking energy: -57.061 Base-Backbone interact. energy: -0.248 local terms energy: -71.367519 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -185.757103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.757103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.504486 (E_RNA) where: Base-Base interactions energy: -105.669 where: short stacking energy: -65.294 Base-Backbone interact. energy: -0.179 local terms energy: -80.656678 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -16.758 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -137.379036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.379036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.270442 (E_RNA) where: Base-Base interactions energy: -70.962 where: short stacking energy: -53.691 Base-Backbone interact. energy: 0.542 local terms energy: -69.850632 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 2.891 (S_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: 231 Temperature: 1.250000 Total energy: -131.479859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.479859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.335918 (E_RNA) where: Base-Base interactions energy: -63.175 where: short stacking energy: -47.466 Base-Backbone interact. energy: 0.273 local terms energy: -69.434590 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -115.552197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.552197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.892775 (E_RNA) where: Base-Base interactions energy: -68.035 where: short stacking energy: -38.660 Base-Backbone interact. energy: -0.315 local terms energy: -54.542391 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -0.795 Dist. restrs. and SS energy: 7.341 (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: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -115.947913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.947913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.214754 (E_RNA) where: Base-Base interactions energy: -56.279 where: short stacking energy: -41.019 Base-Backbone interact. energy: -0.155 local terms energy: -61.780843 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -2.901 tors. eta vs tors. theta energy: -4.723 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: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -275.999133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.999133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.101218 (E_RNA) where: Base-Base interactions energy: -193.665 where: short stacking energy: -84.764 Base-Backbone interact. energy: -1.201 local terms energy: -87.235766 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 6.102 (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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -272.837780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.837780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.887453 (E_RNA) where: Base-Base interactions energy: -186.329 where: short stacking energy: -84.511 Base-Backbone interact. energy: -1.016 local terms energy: -91.542674 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 6.050 (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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -265.145222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.145222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.930316 (E_RNA) where: Base-Base interactions energy: -190.935 where: short stacking energy: -80.188 Base-Backbone interact. energy: 0.708 local terms energy: -80.703683 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -208.902071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.902071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.562068 (E_RNA) where: Base-Base interactions energy: -127.977 where: short stacking energy: -71.174 Base-Backbone interact. energy: -1.191 local terms energy: -87.394468 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 7.660 (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: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -217.488682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.488682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.099230 (E_RNA) where: Base-Base interactions energy: -137.877 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.743 local terms energy: -84.478629 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 5.611 (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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -208.996154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.996154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.805171 (E_RNA) where: Base-Base interactions energy: -135.086 where: short stacking energy: -64.531 Base-Backbone interact. energy: -0.345 local terms energy: -75.373449 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -118.550070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.550070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.729745 (E_RNA) where: Base-Base interactions energy: -66.254 where: short stacking energy: -48.843 Base-Backbone interact. energy: -0.268 local terms energy: -60.207863 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 8.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -172.588046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.588046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.693818 (E_RNA) where: Base-Base interactions energy: -113.659 where: short stacking energy: -58.107 Base-Backbone interact. energy: -0.570 local terms energy: -64.465605 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 6.106 (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: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -134.630873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.630873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.840137 (E_RNA) where: Base-Base interactions energy: -59.904 where: short stacking energy: -35.900 Base-Backbone interact. energy: 0.770 local terms energy: -78.705674 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -118.077794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.077794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.524176 (E_RNA) where: Base-Base interactions energy: -63.139 where: short stacking energy: -32.919 Base-Backbone interact. energy: -0.011 local terms energy: -58.374289 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -280.474772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.474772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.944050 (E_RNA) where: Base-Base interactions energy: -188.824 where: short stacking energy: -84.852 Base-Backbone interact. energy: -0.544 local terms energy: -97.576013 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -259.859684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.859684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.366579 (E_RNA) where: Base-Base interactions energy: -173.648 where: short stacking energy: -75.459 Base-Backbone interact. energy: -0.417 local terms energy: -93.301570 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 7.507 (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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -246.101538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.101538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.750281 (E_RNA) where: Base-Base interactions energy: -168.865 where: short stacking energy: -73.496 Base-Backbone interact. energy: -0.921 local terms energy: -83.964294 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -230.649217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.649217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.641427 (E_RNA) where: Base-Base interactions energy: -144.114 where: short stacking energy: -80.538 Base-Backbone interact. energy: -0.350 local terms energy: -92.177992 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 5.992 (S_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: 233 Temperature: 1.100000 Total energy: -201.152509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.152509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.966701 (E_RNA) where: Base-Base interactions energy: -127.627 where: short stacking energy: -70.202 Base-Backbone interact. energy: -0.513 local terms energy: -81.826491 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: 8.814 (S_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: 233 Temperature: 1.150000 Total energy: -198.837961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.837961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.113718 (E_RNA) where: Base-Base interactions energy: -122.087 where: short stacking energy: -76.742 Base-Backbone interact. energy: -0.089 local terms energy: -78.938153 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 2.276 (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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -131.521788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.521788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.199762 (E_RNA) where: Base-Base interactions energy: -65.036 where: short stacking energy: -46.029 Base-Backbone interact. energy: -0.059 local terms energy: -69.103887 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: -10.158 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -188.773187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.773187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.027965 (E_RNA) where: Base-Base interactions energy: -118.088 where: short stacking energy: -51.509 Base-Backbone interact. energy: -0.581 local terms energy: -80.358917 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 10.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -97.852682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.852682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.825422 (E_RNA) where: Base-Base interactions energy: -45.285 where: short stacking energy: -34.388 Base-Backbone interact. energy: -0.345 local terms energy: -59.195396 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 6.973 (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: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -98.966048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.966048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.943417 (E_RNA) where: Base-Base interactions energy: -59.041 where: short stacking energy: -40.588 Base-Backbone interact. energy: -1.188 local terms energy: -40.714430 where: bonds (distance) C4'-P energy: -2.439 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: 0.502 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: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -278.431314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.431314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.340828 (E_RNA) where: Base-Base interactions energy: -188.902 where: short stacking energy: -92.094 Base-Backbone interact. energy: -0.651 local terms energy: -94.787714 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 5.910 (S_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: 234 Temperature: 0.950000 Total energy: -266.410806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.410806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.630523 (E_RNA) where: Base-Base interactions energy: -187.422 where: short stacking energy: -88.350 Base-Backbone interact. energy: -0.928 local terms energy: -86.281472 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -269.892269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.892269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.797570 (E_RNA) where: Base-Base interactions energy: -187.029 where: short stacking energy: -85.896 Base-Backbone interact. energy: 1.068 local terms energy: -90.836018 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -219.910519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.910519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.179998 (E_RNA) where: Base-Base interactions energy: -138.927 where: short stacking energy: -72.946 Base-Backbone interact. energy: -0.082 local terms energy: -82.171456 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 1.269 (S_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: -207.011827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.011827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.894069 (E_RNA) where: Base-Base interactions energy: -125.827 where: short stacking energy: -70.097 Base-Backbone interact. energy: 1.564 local terms energy: -84.630797 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -196.285633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.285633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.915301 (E_RNA) where: Base-Base interactions energy: -120.079 where: short stacking energy: -66.661 Base-Backbone interact. energy: -0.117 local terms energy: -77.719315 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -15.755 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -194.229231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.229231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.327959 (E_RNA) where: Base-Base interactions energy: -120.129 where: short stacking energy: -66.095 Base-Backbone interact. energy: -0.048 local terms energy: -79.151042 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 5.099 (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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -151.958812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.958812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.459402 (E_RNA) where: Base-Base interactions energy: -92.086 where: short stacking energy: -49.036 Base-Backbone interact. energy: -0.040 local terms energy: -63.333805 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -116.031039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.031039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.627126 (E_RNA) where: Base-Base interactions energy: -48.252 where: short stacking energy: -39.686 Base-Backbone interact. energy: -0.413 local terms energy: -70.963043 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -105.936490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.936490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.188586 (E_RNA) where: Base-Base interactions energy: -54.257 where: short stacking energy: -27.927 Base-Backbone interact. energy: -0.041 local terms energy: -56.890155 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -282.243729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.243729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.996895 (E_RNA) where: Base-Base interactions energy: -187.230 where: short stacking energy: -90.779 Base-Backbone interact. energy: -1.386 local terms energy: -100.381535 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 6.753 (S_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: 235 Temperature: 0.950000 Total energy: -274.223455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.223455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.233776 (E_RNA) where: Base-Base interactions energy: -190.490 where: short stacking energy: -81.693 Base-Backbone interact. energy: -1.358 local terms energy: -89.385465 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -258.502393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.502393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.196280 (E_RNA) where: Base-Base interactions energy: -180.711 where: short stacking energy: -79.859 Base-Backbone interact. energy: -0.486 local terms energy: -83.999317 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -15.246 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -199.118857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.118857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.414445 (E_RNA) where: Base-Base interactions energy: -121.631 where: short stacking energy: -69.498 Base-Backbone interact. energy: -0.159 local terms energy: -81.624575 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -194.403938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.403938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.670421 (E_RNA) where: Base-Base interactions energy: -102.739 where: short stacking energy: -57.894 Base-Backbone interact. energy: -0.470 local terms energy: -92.461882 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -14.725 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -201.307367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.307367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.153266 (E_RNA) where: Base-Base interactions energy: -126.113 where: short stacking energy: -64.758 Base-Backbone interact. energy: -0.180 local terms energy: -76.859598 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -10.987 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: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -201.499119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.499119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.357247 (E_RNA) where: Base-Base interactions energy: -128.736 where: short stacking energy: -76.882 Base-Backbone interact. energy: -0.042 local terms energy: -76.579825 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -121.992391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.992391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.527391 (E_RNA) where: Base-Base interactions energy: -68.792 where: short stacking energy: -48.610 Base-Backbone interact. energy: 0.226 local terms energy: -55.962237 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -118.683180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.683180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.953630 (E_RNA) where: Base-Base interactions energy: -58.115 where: short stacking energy: -43.607 Base-Backbone interact. energy: 0.473 local terms energy: -63.311548 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -9.472 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -4.970 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: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -116.317593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.317593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.694206 (E_RNA) where: Base-Base interactions energy: -59.164 where: short stacking energy: -44.391 Base-Backbone interact. energy: -1.093 local terms energy: -60.437313 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -276.124062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.124062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.204432 (E_RNA) where: Base-Base interactions energy: -187.809 where: short stacking energy: -89.741 Base-Backbone interact. energy: -0.584 local terms energy: -95.812030 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 8.080 (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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -269.707845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.707845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.092111 (E_RNA) where: Base-Base interactions energy: -183.994 where: short stacking energy: -86.987 Base-Backbone interact. energy: -0.365 local terms energy: -92.733154 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -257.681139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.681139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.209440 (E_RNA) where: Base-Base interactions energy: -180.318 where: short stacking energy: -77.949 Base-Backbone interact. energy: -0.303 local terms energy: -85.588362 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -189.009108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.009108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.459068 (E_RNA) where: Base-Base interactions energy: -109.550 where: short stacking energy: -65.724 Base-Backbone interact. energy: 1.693 local terms energy: -91.601881 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 10.450 (S_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: 236 Temperature: 1.100000 Total energy: -210.071959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.071959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.891705 (E_RNA) where: Base-Base interactions energy: -133.207 where: short stacking energy: -81.560 Base-Backbone interact. energy: -0.439 local terms energy: -81.245844 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -156.459942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.459942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.636165 (E_RNA) where: Base-Base interactions energy: -100.962 where: short stacking energy: -54.338 Base-Backbone interact. energy: -0.227 local terms energy: -59.447301 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -166.389195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.389195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.975087 (E_RNA) where: Base-Base interactions energy: -101.119 where: short stacking energy: -52.087 Base-Backbone interact. energy: -0.529 local terms energy: -66.326547 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -134.608144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.608144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.672034 (E_RNA) where: Base-Base interactions energy: -73.836 where: short stacking energy: -44.490 Base-Backbone interact. energy: -0.954 local terms energy: -62.882524 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 3.064 (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: 236 Temperature: 1.300000 Total energy: -118.348046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.348046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.517471 (E_RNA) where: Base-Base interactions energy: -60.435 where: short stacking energy: -45.599 Base-Backbone interact. energy: -0.882 local terms energy: -59.200740 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: 0.466 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: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -105.740127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.740127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.047111 (E_RNA) where: Base-Base interactions energy: -57.481 where: short stacking energy: -40.835 Base-Backbone interact. energy: 0.189 local terms energy: -50.755534 where: bonds (distance) C4'-P energy: -6.405 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -2.977 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -277.458309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.458309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.133783 (E_RNA) where: Base-Base interactions energy: -199.776 where: short stacking energy: -84.705 Base-Backbone interact. energy: -0.722 local terms energy: -85.635225 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -271.808959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.808959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.969904 (E_RNA) where: Base-Base interactions energy: -182.666 where: short stacking energy: -84.024 Base-Backbone interact. energy: -0.522 local terms energy: -94.781915 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 6.161 (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: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -252.026286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.026286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.408449 (E_RNA) where: Base-Base interactions energy: -172.686 where: short stacking energy: -71.696 Base-Backbone interact. energy: -0.468 local terms energy: -86.254571 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -212.265073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.265073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.613024 (E_RNA) where: Base-Base interactions energy: -122.661 where: short stacking energy: -62.927 Base-Backbone interact. energy: -0.145 local terms energy: -92.806291 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -206.358098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.358098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.688870 (E_RNA) where: Base-Base interactions energy: -124.655 where: short stacking energy: -71.809 Base-Backbone interact. energy: -0.445 local terms energy: -82.588363 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -182.965598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.965598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.727396 (E_RNA) where: Base-Base interactions energy: -110.808 where: short stacking energy: -60.746 Base-Backbone interact. energy: -0.113 local terms energy: -76.805881 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -14.292 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -160.543790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.543790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.735244 (E_RNA) where: Base-Base interactions energy: -91.687 where: short stacking energy: -45.895 Base-Backbone interact. energy: -0.620 local terms energy: -72.428523 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -131.985188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.985188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.871869 (E_RNA) where: Base-Base interactions energy: -61.738 where: short stacking energy: -45.856 Base-Backbone interact. energy: 1.861 local terms energy: -73.995087 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -115.785346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.785346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.159317 (E_RNA) where: Base-Base interactions energy: -53.651 where: short stacking energy: -49.034 Base-Backbone interact. energy: -0.426 local terms energy: -67.082332 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 5.374 (S_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: 237 Temperature: 1.350000 Total energy: -105.578148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.578148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.879336 (E_RNA) where: Base-Base interactions energy: -48.499 where: short stacking energy: -26.508 Base-Backbone interact. energy: 0.900 local terms energy: -59.279507 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -7.051 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: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -275.082893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.082893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.918129 (E_RNA) where: Base-Base interactions energy: -187.591 where: short stacking energy: -85.568 Base-Backbone interact. energy: -0.717 local terms energy: -92.610054 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 5.835 (S_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: 238 Temperature: 0.950000 Total energy: -265.897878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.897878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.680484 (E_RNA) where: Base-Base interactions energy: -179.374 where: short stacking energy: -79.632 Base-Backbone interact. energy: -1.378 local terms energy: -91.929076 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -234.223537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.223537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.408703 (E_RNA) where: Base-Base interactions energy: -133.747 where: short stacking energy: -66.567 Base-Backbone interact. energy: -0.590 local terms energy: -103.071422 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 3.185 (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: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -257.799211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.799211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.128084 (E_RNA) where: Base-Base interactions energy: -177.925 where: short stacking energy: -72.109 Base-Backbone interact. energy: -0.601 local terms energy: -87.601929 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 8.329 (S_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: 238 Temperature: 1.100000 Total energy: -214.480293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.480293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.423635 (E_RNA) where: Base-Base interactions energy: -126.575 where: short stacking energy: -77.935 Base-Backbone interact. energy: -0.913 local terms energy: -91.936047 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 4.943 (S_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: 238 Temperature: 1.150000 Total energy: -198.641687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.641687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.833417 (E_RNA) where: Base-Base interactions energy: -126.473 where: short stacking energy: -54.771 Base-Backbone interact. energy: -1.517 local terms energy: -74.843424 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -152.330681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.330681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.294309 (E_RNA) where: Base-Base interactions energy: -86.690 where: short stacking energy: -58.050 Base-Backbone interact. energy: -0.455 local terms energy: -72.149362 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -162.100113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.100113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.525123 (E_RNA) where: Base-Base interactions energy: -100.177 where: short stacking energy: -56.915 Base-Backbone interact. energy: -0.324 local terms energy: -63.024587 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -12.234 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -116.437822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.437822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.344825 (E_RNA) where: Base-Base interactions energy: -59.184 where: short stacking energy: -37.291 Base-Backbone interact. energy: -0.501 local terms energy: -61.660363 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 4.907 (S_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: 238 Temperature: 1.350000 Total energy: -116.224826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.224826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.993982 (E_RNA) where: Base-Base interactions energy: -54.510 where: short stacking energy: -45.964 Base-Backbone interact. energy: -0.620 local terms energy: -62.864260 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -7.442 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: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -275.603026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.603026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.141299 (E_RNA) where: Base-Base interactions energy: -187.149 where: short stacking energy: -81.004 Base-Backbone interact. energy: -1.249 local terms energy: -92.743941 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 5.538 (S_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: 239 Temperature: 0.950000 Total energy: -267.716900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.716900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.734781 (E_RNA) where: Base-Base interactions energy: -186.506 where: short stacking energy: -80.401 Base-Backbone interact. energy: -1.104 local terms energy: -87.124428 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -236.161044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.161044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.040367 (E_RNA) where: Base-Base interactions energy: -144.677 where: short stacking energy: -90.489 Base-Backbone interact. energy: -0.000 local terms energy: -96.363261 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -259.850473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.850473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.587247 (E_RNA) where: Base-Base interactions energy: -180.844 where: short stacking energy: -71.413 Base-Backbone interact. energy: -0.567 local terms energy: -86.176175 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 7.737 (S_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: 239 Temperature: 1.100000 Total energy: -230.576978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.576978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.714713 (E_RNA) where: Base-Base interactions energy: -142.403 where: short stacking energy: -71.776 Base-Backbone interact. energy: -0.115 local terms energy: -94.196199 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -204.986551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.986551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.204570 (E_RNA) where: Base-Base interactions energy: -134.817 where: short stacking energy: -62.417 Base-Backbone interact. energy: -0.969 local terms energy: -70.418618 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -142.113515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.113515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.421728 (E_RNA) where: Base-Base interactions energy: -68.670 where: short stacking energy: -41.869 Base-Backbone interact. energy: -0.244 local terms energy: -77.507226 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -166.109208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.109208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.446372 (E_RNA) where: Base-Base interactions energy: -98.780 where: short stacking energy: -56.528 Base-Backbone interact. energy: -0.234 local terms energy: -70.432368 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 3.337 (S_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: 239 Temperature: 1.300000 Total energy: -124.333701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.333701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.831721 (E_RNA) where: Base-Base interactions energy: -73.901 where: short stacking energy: -30.526 Base-Backbone interact. energy: -0.153 local terms energy: -54.777768 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 4.498 (S_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: 239 Temperature: 1.350000 Total energy: -125.034496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.034496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.096437 (E_RNA) where: Base-Base interactions energy: -68.457 where: short stacking energy: -51.428 Base-Backbone interact. energy: 0.094 local terms energy: -59.732768 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 3.062 (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: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -268.367645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.367645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.912747 (E_RNA) where: Base-Base interactions energy: -183.443 where: short stacking energy: -82.549 Base-Backbone interact. energy: -0.601 local terms energy: -89.868006 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 5.545 (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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -271.309291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.309291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.516318 (E_RNA) where: Base-Base interactions energy: -196.026 where: short stacking energy: -87.047 Base-Backbone interact. energy: -1.026 local terms energy: -82.464311 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -257.172655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.172655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.637935 (E_RNA) where: Base-Base interactions energy: -179.161 where: short stacking energy: -79.813 Base-Backbone interact. energy: -0.832 local terms energy: -82.644534 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -226.759094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.759094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.835590 (E_RNA) where: Base-Base interactions energy: -138.442 where: short stacking energy: -86.852 Base-Backbone interact. energy: -0.143 local terms energy: -92.250967 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -233.577926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.577926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.502319 (E_RNA) where: Base-Base interactions energy: -152.736 where: short stacking energy: -81.286 Base-Backbone interact. energy: -0.609 local terms energy: -86.157348 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 5.924 (S_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: 240 Temperature: 1.150000 Total energy: -202.898485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.898485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.320181 (E_RNA) where: Base-Base interactions energy: -124.706 where: short stacking energy: -55.345 Base-Backbone interact. energy: -0.073 local terms energy: -79.541144 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -181.669931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.669931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.557162 (E_RNA) where: Base-Base interactions energy: -104.863 where: short stacking energy: -52.583 Base-Backbone interact. energy: 0.119 local terms energy: -80.813357 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -146.976687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.976687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.127440 (E_RNA) where: Base-Base interactions energy: -78.377 where: short stacking energy: -49.706 Base-Backbone interact. energy: 0.497 local terms energy: -72.247454 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -120.071147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.071147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.161381 (E_RNA) where: Base-Base interactions energy: -47.343 where: short stacking energy: -33.531 Base-Backbone interact. energy: -0.259 local terms energy: -76.559903 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -101.050001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.050001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.028969 (E_RNA) where: Base-Base interactions energy: -56.566 where: short stacking energy: -36.799 Base-Backbone interact. energy: 0.703 local terms energy: -51.166087 where: bonds (distance) C4'-P energy: -11.239 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -11.002 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: 2.913 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -280.342546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.342546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.814879 (E_RNA) where: Base-Base interactions energy: -187.625 where: short stacking energy: -85.633 Base-Backbone interact. energy: -0.431 local terms energy: -100.758257 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -271.119485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.119485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.079275 (E_RNA) where: Base-Base interactions energy: -189.377 where: short stacking energy: -83.315 Base-Backbone interact. energy: -0.543 local terms energy: -87.159327 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -262.856541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.856541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.305125 (E_RNA) where: Base-Base interactions energy: -175.591 where: short stacking energy: -78.796 Base-Backbone interact. energy: -0.844 local terms energy: -92.869961 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 6.449 (S_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: 241 Temperature: 1.050000 Total energy: -242.188874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.188874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.727828 (E_RNA) where: Base-Base interactions energy: -143.265 where: short stacking energy: -79.874 Base-Backbone interact. energy: -0.067 local terms energy: -104.396209 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -228.614465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.614465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.553824 (E_RNA) where: Base-Base interactions energy: -141.514 where: short stacking energy: -88.554 Base-Backbone interact. energy: -0.024 local terms energy: -91.016181 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -165.389789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.389789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.592436 (E_RNA) where: Base-Base interactions energy: -99.762 where: short stacking energy: -56.051 Base-Backbone interact. energy: 0.961 local terms energy: -73.791152 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -204.065474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.065474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.472270 (E_RNA) where: Base-Base interactions energy: -119.272 where: short stacking energy: -69.640 Base-Backbone interact. energy: -0.245 local terms energy: -85.954721 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -16.620 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: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -119.638326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.638326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.109724 (E_RNA) where: Base-Base interactions energy: -50.657 where: short stacking energy: -45.934 Base-Backbone interact. energy: -0.730 local terms energy: -72.722888 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -119.171213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.171213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.955558 (E_RNA) where: Base-Base interactions energy: -55.676 where: short stacking energy: -41.590 Base-Backbone interact. energy: 0.285 local terms energy: -69.564635 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 5.784 (S_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: 241 Temperature: 1.350000 Total energy: -130.164288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.164288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.315020 (E_RNA) where: Base-Base interactions energy: -83.505 where: short stacking energy: -34.206 Base-Backbone interact. energy: 2.033 local terms energy: -54.843151 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -272.050500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.050500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.972423 (E_RNA) where: Base-Base interactions energy: -190.109 where: short stacking energy: -86.013 Base-Backbone interact. energy: -0.474 local terms energy: -89.389399 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -268.640948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.640948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.074216 (E_RNA) where: Base-Base interactions energy: -187.098 where: short stacking energy: -81.052 Base-Backbone interact. energy: -0.485 local terms energy: -89.491063 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -263.438247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.438247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.061372 (E_RNA) where: Base-Base interactions energy: -187.218 where: short stacking energy: -76.469 Base-Backbone interact. energy: -1.292 local terms energy: -82.551416 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 7.623 (S_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: 242 Temperature: 1.050000 Total energy: -241.539834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.539834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.449169 (E_RNA) where: Base-Base interactions energy: -154.910 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.290 local terms energy: -92.249882 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -226.003005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.003005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.596048 (E_RNA) where: Base-Base interactions energy: -142.732 where: short stacking energy: -72.918 Base-Backbone interact. energy: -0.063 local terms energy: -85.801344 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -21.734 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -173.660457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.660457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.040395 (E_RNA) where: Base-Base interactions energy: -104.630 where: short stacking energy: -53.727 Base-Backbone interact. energy: -0.144 local terms energy: -71.266832 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -7.182 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: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -172.930422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.930422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.511438 (E_RNA) where: Base-Base interactions energy: -104.873 where: short stacking energy: -56.413 Base-Backbone interact. energy: -0.134 local terms energy: -71.504311 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 3.581 (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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -140.723145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.723145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.211481 (E_RNA) where: Base-Base interactions energy: -65.005 where: short stacking energy: -50.753 Base-Backbone interact. energy: 0.582 local terms energy: -77.788816 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -10.833 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -133.809361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.809361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.132704 (E_RNA) where: Base-Base interactions energy: -82.236 where: short stacking energy: -35.873 Base-Backbone interact. energy: 0.029 local terms energy: -57.925480 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -121.527717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.527717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.066631 (E_RNA) where: Base-Base interactions energy: -65.474 where: short stacking energy: -49.835 Base-Backbone interact. energy: -0.039 local terms energy: -62.553876 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -265.803166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.803166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.974323 (E_RNA) where: Base-Base interactions energy: -183.456 where: short stacking energy: -82.690 Base-Backbone interact. energy: -0.579 local terms energy: -88.939451 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -270.507342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.507342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.299615 (E_RNA) where: Base-Base interactions energy: -191.386 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.501 local terms energy: -85.412403 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -256.489741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.489741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.063796 (E_RNA) where: Base-Base interactions energy: -179.548 where: short stacking energy: -71.967 Base-Backbone interact. energy: -0.303 local terms energy: -82.213093 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -230.183619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.183619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.649004 (E_RNA) where: Base-Base interactions energy: -156.373 where: short stacking energy: -73.408 Base-Backbone interact. energy: -0.236 local terms energy: -78.040064 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 4.465 (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: 243 Temperature: 1.100000 Total energy: -225.442973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.442973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.542426 (E_RNA) where: Base-Base interactions energy: -144.278 where: short stacking energy: -81.219 Base-Backbone interact. energy: -0.842 local terms energy: -87.422725 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -208.781008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.781008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.850673 (E_RNA) where: Base-Base interactions energy: -119.999 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.127 local terms energy: -90.724291 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 2.070 (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: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -190.939585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.939585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.697755 (E_RNA) where: Base-Base interactions energy: -119.105 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.512 local terms energy: -73.080582 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -10.491 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: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -165.617058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.617058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.882362 (E_RNA) where: Base-Base interactions energy: -97.714 where: short stacking energy: -45.698 Base-Backbone interact. energy: 0.344 local terms energy: -70.511827 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -12.760 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: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -110.604221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.604221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.329333 (E_RNA) where: Base-Base interactions energy: -49.326 where: short stacking energy: -37.821 Base-Backbone interact. energy: -0.544 local terms energy: -64.459409 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -109.137595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.137595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.670028 (E_RNA) where: Base-Base interactions energy: -54.173 where: short stacking energy: -33.146 Base-Backbone interact. energy: -0.162 local terms energy: -56.335236 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -1.323 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -277.581936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.581936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.617225 (E_RNA) where: Base-Base interactions energy: -198.024 where: short stacking energy: -84.859 Base-Backbone interact. energy: -0.428 local terms energy: -87.164584 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -17.415 Dist. restrs. and SS energy: 8.035 (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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -259.211492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.211492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.215474 (E_RNA) where: Base-Base interactions energy: -172.834 where: short stacking energy: -81.372 Base-Backbone interact. energy: -0.259 local terms energy: -93.122455 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -258.533531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.533531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.655982 (E_RNA) where: Base-Base interactions energy: -170.893 where: short stacking energy: -70.167 Base-Backbone interact. energy: -0.293 local terms energy: -88.469598 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -256.050518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.050518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.944032 (E_RNA) where: Base-Base interactions energy: -177.637 where: short stacking energy: -72.159 Base-Backbone interact. energy: -0.900 local terms energy: -87.406597 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 9.894 (S_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: 244 Temperature: 1.100000 Total energy: -231.522101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.522101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.304937 (E_RNA) where: Base-Base interactions energy: -158.706 where: short stacking energy: -83.665 Base-Backbone interact. energy: -0.228 local terms energy: -77.370499 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 4.783 (S_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: 244 Temperature: 1.150000 Total energy: -197.697356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.697356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.974553 (E_RNA) where: Base-Base interactions energy: -123.090 where: short stacking energy: -73.780 Base-Backbone interact. energy: 0.097 local terms energy: -75.981647 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -171.232829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.232829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293343 (E_RNA) where: Base-Base interactions energy: -106.122 where: short stacking energy: -56.852 Base-Backbone interact. energy: -0.510 local terms energy: -70.661250 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 6.061 (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: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -186.185879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.185879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.877080 (E_RNA) where: Base-Base interactions energy: -109.088 where: short stacking energy: -66.254 Base-Backbone interact. energy: -0.089 local terms energy: -79.699971 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -109.125517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.125517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.253671 (E_RNA) where: Base-Base interactions energy: -54.609 where: short stacking energy: -35.215 Base-Backbone interact. energy: -0.365 local terms energy: -56.278833 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -10.804 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 2.128 (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: 244 Temperature: 1.350000 Total energy: -92.209540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.209540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.364262 (E_RNA) where: Base-Base interactions energy: -34.959 where: short stacking energy: -33.752 Base-Backbone interact. energy: -0.450 local terms energy: -63.955046 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 7.155 (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: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -279.305998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.305998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.689759 (E_RNA) where: Base-Base interactions energy: -187.873 where: short stacking energy: -83.879 Base-Backbone interact. energy: -0.198 local terms energy: -97.619187 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -251.931685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.931685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.346330 (E_RNA) where: Base-Base interactions energy: -174.427 where: short stacking energy: -87.528 Base-Backbone interact. energy: -0.233 local terms energy: -80.686171 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 3.415 (S_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: 245 Temperature: 1.000000 Total energy: -255.527202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.527202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.163921 (E_RNA) where: Base-Base interactions energy: -171.974 where: short stacking energy: -74.896 Base-Backbone interact. energy: -1.142 local terms energy: -89.048186 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 6.637 (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: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -243.848643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.848643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.585160 (E_RNA) where: Base-Base interactions energy: -154.379 where: short stacking energy: -82.389 Base-Backbone interact. energy: -0.477 local terms energy: -95.728688 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -239.230671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.230671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.235607 (E_RNA) where: Base-Base interactions energy: -167.163 where: short stacking energy: -73.585 Base-Backbone interact. energy: -1.065 local terms energy: -79.007846 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -199.064839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.064839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.175183 (E_RNA) where: Base-Base interactions energy: -123.214 where: short stacking energy: -70.076 Base-Backbone interact. energy: -0.249 local terms energy: -78.711967 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -22.472 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: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -190.660468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.660468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.359599 (E_RNA) where: Base-Base interactions energy: -122.368 where: short stacking energy: -74.245 Base-Backbone interact. energy: -0.093 local terms energy: -73.898258 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -190.544659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.544659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.699601 (E_RNA) where: Base-Base interactions energy: -111.205 where: short stacking energy: -67.807 Base-Backbone interact. energy: -0.257 local terms energy: -84.237391 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -112.758024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.758024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.120936 (E_RNA) where: Base-Base interactions energy: -48.889 where: short stacking energy: -35.026 Base-Backbone interact. energy: -0.308 local terms energy: -65.923973 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 2.363 (S_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: -100.765979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.765979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.784005 (E_RNA) where: Base-Base interactions energy: -49.192 where: short stacking energy: -34.505 Base-Backbone interact. energy: -0.706 local terms energy: -58.886630 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: 1.066 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -277.663209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.663209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.467868 (E_RNA) where: Base-Base interactions energy: -187.109 where: short stacking energy: -92.207 Base-Backbone interact. energy: -0.507 local terms energy: -97.852142 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 7.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -259.936469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.936469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.490001 (E_RNA) where: Base-Base interactions energy: -172.401 where: short stacking energy: -75.402 Base-Backbone interact. energy: -0.627 local terms energy: -88.461697 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -15.699 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: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -237.944925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.944925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.557497 (E_RNA) where: Base-Base interactions energy: -160.477 where: short stacking energy: -84.340 Base-Backbone interact. energy: -1.480 local terms energy: -81.601271 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -244.363192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.363192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.324174 (E_RNA) where: Base-Base interactions energy: -170.467 where: short stacking energy: -70.389 Base-Backbone interact. energy: -0.645 local terms energy: -80.212635 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -219.288532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.288532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.866361 (E_RNA) where: Base-Base interactions energy: -139.933 where: short stacking energy: -67.619 Base-Backbone interact. energy: -1.612 local terms energy: -86.321796 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 8.578 (S_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: 246 Temperature: 1.150000 Total energy: -190.411270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.411270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.163489 (E_RNA) where: Base-Base interactions energy: -112.959 where: short stacking energy: -46.191 Base-Backbone interact. energy: 0.352 local terms energy: -84.556346 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -189.210087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.210087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.092652 (E_RNA) where: Base-Base interactions energy: -120.939 where: short stacking energy: -55.600 Base-Backbone interact. energy: -0.896 local terms energy: -72.258275 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 4.883 (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: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -162.649647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.649647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.051592 (E_RNA) where: Base-Base interactions energy: -94.696 where: short stacking energy: -55.168 Base-Backbone interact. energy: -0.310 local terms energy: -73.044985 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 5.402 (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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -103.217324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.217324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.825617 (E_RNA) where: Base-Base interactions energy: -50.179 where: short stacking energy: -33.414 Base-Backbone interact. energy: 2.076 local terms energy: -57.721739 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -3.585 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: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -93.849830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.849830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.417213 (E_RNA) where: Base-Base interactions energy: -34.371 where: short stacking energy: -19.249 Base-Backbone interact. energy: -0.175 local terms energy: -62.870694 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: 4.898 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -272.874535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.874535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.428046 (E_RNA) where: Base-Base interactions energy: -191.052 where: short stacking energy: -88.762 Base-Backbone interact. energy: 0.424 local terms energy: -90.799674 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 8.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -228.362138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.362138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.661361 (E_RNA) where: Base-Base interactions energy: -152.757 where: short stacking energy: -69.301 Base-Backbone interact. energy: -0.508 local terms energy: -79.396402 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 4.299 (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: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -233.318109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.318109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.250773 (E_RNA) where: Base-Base interactions energy: -146.392 where: short stacking energy: -69.774 Base-Backbone interact. energy: -0.069 local terms energy: -87.789176 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -232.057486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.057486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.286970 (E_RNA) where: Base-Base interactions energy: -152.758 where: short stacking energy: -81.149 Base-Backbone interact. energy: -0.086 local terms energy: -88.442676 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -235.142060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.142060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.263729 (E_RNA) where: Base-Base interactions energy: -157.831 where: short stacking energy: -63.196 Base-Backbone interact. energy: -1.591 local terms energy: -80.841217 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -165.882837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.882837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.561454 (E_RNA) where: Base-Base interactions energy: -104.446 where: short stacking energy: -54.358 Base-Backbone interact. energy: -0.710 local terms energy: -65.405081 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 4.679 (S_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: 247 Temperature: 1.200000 Total energy: -189.309041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.309041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.129712 (E_RNA) where: Base-Base interactions energy: -129.042 where: short stacking energy: -65.363 Base-Backbone interact. energy: -0.392 local terms energy: -65.696222 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -8.724 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -181.624628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.624628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.994991 (E_RNA) where: Base-Base interactions energy: -104.734 where: short stacking energy: -64.347 Base-Backbone interact. energy: -0.113 local terms energy: -83.147478 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 6.370 (S_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: 247 Temperature: 1.300000 Total energy: -109.901520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.901520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.669708 (E_RNA) where: Base-Base interactions energy: -52.140 where: short stacking energy: -34.243 Base-Backbone interact. energy: -0.248 local terms energy: -58.282064 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -107.663732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.663732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.826860 (E_RNA) where: Base-Base interactions energy: -46.998 where: short stacking energy: -31.303 Base-Backbone interact. energy: 3.142 local terms energy: -65.970990 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -269.110487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.110487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.023458 (E_RNA) where: Base-Base interactions energy: -182.496 where: short stacking energy: -79.055 Base-Backbone interact. energy: -0.545 local terms energy: -93.982383 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 7.913 (S_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: 248 Temperature: 0.950000 Total energy: -238.744924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.744924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.122195 (E_RNA) where: Base-Base interactions energy: -154.919 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.938 local terms energy: -88.265191 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -248.316374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.316374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.115301 (E_RNA) where: Base-Base interactions energy: -164.678 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.538 local terms energy: -83.899658 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -193.605296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.605296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.580277 (E_RNA) where: Base-Base interactions energy: -124.985 where: short stacking energy: -66.054 Base-Backbone interact. energy: 0.599 local terms energy: -74.194061 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -229.078066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.078066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.010675 (E_RNA) where: Base-Base interactions energy: -155.427 where: short stacking energy: -66.135 Base-Backbone interact. energy: -0.515 local terms energy: -80.068263 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -14.223 Dist. restrs. and SS energy: 6.933 (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: 248 Temperature: 1.150000 Total energy: -182.649619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.649619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.580108 (E_RNA) where: Base-Base interactions energy: -108.742 where: short stacking energy: -57.938 Base-Backbone interact. energy: -0.468 local terms energy: -75.370427 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -200.652259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.652259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.963301 (E_RNA) where: Base-Base interactions energy: -133.891 where: short stacking energy: -64.039 Base-Backbone interact. energy: -0.168 local terms energy: -74.904437 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 8.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -163.670648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.670648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.896394 (E_RNA) where: Base-Base interactions energy: -87.945 where: short stacking energy: -57.267 Base-Backbone interact. energy: -0.916 local terms energy: -79.034816 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -106.835430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.835430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.365692 (E_RNA) where: Base-Base interactions energy: -53.435 where: short stacking energy: -23.587 Base-Backbone interact. energy: 0.720 local terms energy: -58.650662 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: 8.339 Dist. restrs. and SS energy: 4.530 (S_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: 248 Temperature: 1.350000 Total energy: -115.801941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.801941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.416719 (E_RNA) where: Base-Base interactions energy: -47.927 where: short stacking energy: -23.571 Base-Backbone interact. energy: -0.130 local terms energy: -68.359762 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -273.878415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.878415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.204836 (E_RNA) where: Base-Base interactions energy: -187.154 where: short stacking energy: -83.562 Base-Backbone interact. energy: -0.312 local terms energy: -92.738633 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 6.326 (S_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: -239.445590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.445590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.263678 (E_RNA) where: Base-Base interactions energy: -158.085 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.941 local terms energy: -86.237990 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -12.889 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -257.207481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.207481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.226727 (E_RNA) where: Base-Base interactions energy: -180.226 where: short stacking energy: -77.345 Base-Backbone interact. energy: -0.191 local terms energy: -82.809915 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 6.019 (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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -244.340173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.340173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.252424 (E_RNA) where: Base-Base interactions energy: -166.788 where: short stacking energy: -78.653 Base-Backbone interact. energy: -0.392 local terms energy: -82.072515 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -220.313627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.313627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.823634 (E_RNA) where: Base-Base interactions energy: -139.198 where: short stacking energy: -79.781 Base-Backbone interact. energy: -0.676 local terms energy: -86.950235 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 6.510 (S_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: 249 Temperature: 1.150000 Total energy: -203.100724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.100724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.472935 (E_RNA) where: Base-Base interactions energy: -119.549 where: short stacking energy: -60.423 Base-Backbone interact. energy: 0.222 local terms energy: -90.146384 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -175.077510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.077510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.370228 (E_RNA) where: Base-Base interactions energy: -107.575 where: short stacking energy: -56.200 Base-Backbone interact. energy: -0.080 local terms energy: -69.715058 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -8.222 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -150.949908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.949908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.236008 (E_RNA) where: Base-Base interactions energy: -91.432 where: short stacking energy: -45.721 Base-Backbone interact. energy: -1.242 local terms energy: -61.562128 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -125.828757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.828757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.148335 (E_RNA) where: Base-Base interactions energy: -64.016 where: short stacking energy: -44.491 Base-Backbone interact. energy: 0.466 local terms energy: -65.597602 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 3.320 (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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -96.030750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.030750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.029679 (E_RNA) where: Base-Base interactions energy: -42.738 where: short stacking energy: -27.651 Base-Backbone interact. energy: -0.213 local terms energy: -55.078592 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -10.977 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: 0.479 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: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -263.292378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.292378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.707274 (E_RNA) where: Base-Base interactions energy: -173.456 where: short stacking energy: -77.207 Base-Backbone interact. energy: -0.799 local terms energy: -95.452095 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -271.987831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.987831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.989076 (E_RNA) where: Base-Base interactions energy: -180.690 where: short stacking energy: -86.171 Base-Backbone interact. energy: -1.007 local terms energy: -97.292761 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -259.794766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.794766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.946746 (E_RNA) where: Base-Base interactions energy: -180.009 where: short stacking energy: -76.409 Base-Backbone interact. energy: -1.071 local terms energy: -85.866424 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 7.152 (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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -239.377770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.377770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.963767 (E_RNA) where: Base-Base interactions energy: -159.195 where: short stacking energy: -89.959 Base-Backbone interact. energy: -0.005 local terms energy: -84.763607 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 4.586 (S_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: 250 Temperature: 1.100000 Total energy: -193.461611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.461611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.414544 (E_RNA) where: Base-Base interactions energy: -116.272 where: short stacking energy: -61.648 Base-Backbone interact. energy: 0.633 local terms energy: -79.775832 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -14.603 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: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -202.542726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.542726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.397267 (E_RNA) where: Base-Base interactions energy: -127.024 where: short stacking energy: -59.158 Base-Backbone interact. energy: 0.172 local terms energy: -80.545710 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -183.264528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.264528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.646776 (E_RNA) where: Base-Base interactions energy: -105.041 where: short stacking energy: -59.595 Base-Backbone interact. energy: 0.216 local terms energy: -81.822030 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. 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: -178.824307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.824307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.252597 (E_RNA) where: Base-Base interactions energy: -111.209 where: short stacking energy: -63.789 Base-Backbone interact. energy: -0.122 local terms energy: -68.921373 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -14.054 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: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -103.084209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.084209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.183323 (E_RNA) where: Base-Base interactions energy: -44.325 where: short stacking energy: -21.230 Base-Backbone interact. energy: -0.533 local terms energy: -60.325317 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -94.667566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.667566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.033443 (E_RNA) where: Base-Base interactions energy: -46.997 where: short stacking energy: -34.603 Base-Backbone interact. energy: -0.167 local terms energy: -52.869907 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -10.006 flat angles P-C4'-P energy: -4.022 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: 5.366 (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: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -260.467384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.467384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.389483 (E_RNA) where: Base-Base interactions energy: -171.395 where: short stacking energy: -86.056 Base-Backbone interact. energy: -0.424 local terms energy: -94.570113 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -272.759964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.759964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.238095 (E_RNA) where: Base-Base interactions energy: -190.968 where: short stacking energy: -88.869 Base-Backbone interact. energy: -0.808 local terms energy: -87.461509 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -273.523922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.523922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.066287 (E_RNA) where: Base-Base interactions energy: -186.296 where: short stacking energy: -88.846 Base-Backbone interact. energy: -0.780 local terms energy: -92.990265 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -225.681275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.681275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.402236 (E_RNA) where: Base-Base interactions energy: -144.798 where: short stacking energy: -69.817 Base-Backbone interact. energy: -1.092 local terms energy: -82.512176 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -204.349383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.349383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.621478 (E_RNA) where: Base-Base interactions energy: -130.391 where: short stacking energy: -67.384 Base-Backbone interact. energy: -0.370 local terms energy: -79.861340 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -200.004920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.004920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.127672 (E_RNA) where: Base-Base interactions energy: -123.765 where: short stacking energy: -72.407 Base-Backbone interact. energy: -0.220 local terms energy: -77.142941 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -165.605122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.605122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.087057 (E_RNA) where: Base-Base interactions energy: -97.552 where: short stacking energy: -46.924 Base-Backbone interact. energy: -0.232 local terms energy: -70.302648 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -6.828 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -180.903965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.903965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.335809 (E_RNA) where: Base-Base interactions energy: -113.330 where: short stacking energy: -60.241 Base-Backbone interact. energy: -0.249 local terms energy: -68.756946 where: bonds (distance) C4'-P energy: -5.257 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -15.693 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: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -101.657420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.657420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.625783 (E_RNA) where: Base-Base interactions energy: -39.445 where: short stacking energy: -38.261 Base-Backbone interact. energy: 0.068 local terms energy: -67.249119 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -104.852514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.852514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.558250 (E_RNA) where: Base-Base interactions energy: -54.667 where: short stacking energy: -39.187 Base-Backbone interact. energy: -0.042 local terms energy: -56.849738 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 6.706 (S_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: 252 Temperature: 0.900000 Total energy: -277.949884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.949884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.046596 (E_RNA) where: Base-Base interactions energy: -193.331 where: short stacking energy: -87.210 Base-Backbone interact. energy: -1.108 local terms energy: -90.607063 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -246.782908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.782908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.997791 (E_RNA) where: Base-Base interactions energy: -159.294 where: short stacking energy: -74.046 Base-Backbone interact. energy: -0.731 local terms energy: -92.972621 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -259.061516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.061516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.730686 (E_RNA) where: Base-Base interactions energy: -178.907 where: short stacking energy: -81.580 Base-Backbone interact. energy: -0.525 local terms energy: -85.298583 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -17.182 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -229.935261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.935261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.000275 (E_RNA) where: Base-Base interactions energy: -147.203 where: short stacking energy: -75.045 Base-Backbone interact. energy: -0.799 local terms energy: -82.998348 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 1.065 (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: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -209.627721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.627721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.904618 (E_RNA) where: Base-Base interactions energy: -122.457 where: short stacking energy: -73.869 Base-Backbone interact. energy: -0.075 local terms energy: -89.373074 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -204.691268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.691268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.863923 (E_RNA) where: Base-Base interactions energy: -134.478 where: short stacking energy: -58.450 Base-Backbone interact. energy: 0.632 local terms energy: -78.018025 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -169.519946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.519946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.977580 (E_RNA) where: Base-Base interactions energy: -107.246 where: short stacking energy: -54.247 Base-Backbone interact. energy: 2.556 local terms energy: -67.287358 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -155.120343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.120343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.944031 (E_RNA) where: Base-Base interactions energy: -79.214 where: short stacking energy: -58.502 Base-Backbone interact. energy: -0.076 local terms energy: -77.653796 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -14.512 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -124.450324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.450324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.569135 (E_RNA) where: Base-Base interactions energy: -51.442 where: short stacking energy: -38.382 Base-Backbone interact. energy: 0.062 local terms energy: -76.189350 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -108.215466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.215466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.830123 (E_RNA) where: Base-Base interactions energy: -56.116 where: short stacking energy: -40.826 Base-Backbone interact. energy: -0.141 local terms energy: -54.572648 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 2.615 (S_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: 253 Temperature: 0.900000 Total energy: -280.487461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.487461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.951538 (E_RNA) where: Base-Base interactions energy: -200.815 where: short stacking energy: -86.558 Base-Backbone interact. energy: -0.296 local terms energy: -86.841142 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. 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: -273.703444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.703444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.548927 (E_RNA) where: Base-Base interactions energy: -193.810 where: short stacking energy: -91.159 Base-Backbone interact. energy: 0.145 local terms energy: -87.883427 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 7.845 (S_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: -248.955830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.955830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.829733 (E_RNA) where: Base-Base interactions energy: -167.210 where: short stacking energy: -76.407 Base-Backbone interact. energy: -1.191 local terms energy: -86.428251 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -238.740934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.740934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.322661 (E_RNA) where: Base-Base interactions energy: -158.832 where: short stacking energy: -86.710 Base-Backbone interact. energy: -0.615 local terms energy: -81.875160 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -9.852 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -224.045919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.045919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.184036 (E_RNA) where: Base-Base interactions energy: -140.547 where: short stacking energy: -77.363 Base-Backbone interact. energy: -0.407 local terms energy: -89.229571 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -206.835076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.835076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.246426 (E_RNA) where: Base-Base interactions energy: -133.114 where: short stacking energy: -75.055 Base-Backbone interact. energy: -0.136 local terms energy: -79.996477 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -179.831840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.831840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.425824 (E_RNA) where: Base-Base interactions energy: -115.497 where: short stacking energy: -60.944 Base-Backbone interact. energy: 2.061 local terms energy: -67.989662 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -10.198 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: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -133.492299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.492299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.154075 (E_RNA) where: Base-Base interactions energy: -70.450 where: short stacking energy: -45.375 Base-Backbone interact. energy: -0.192 local terms energy: -66.511980 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -118.541402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.541402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.824569 (E_RNA) where: Base-Base interactions energy: -45.889 where: short stacking energy: -32.768 Base-Backbone interact. energy: -0.328 local terms energy: -73.607295 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -8.368 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -136.835881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.835881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.697712 (E_RNA) where: Base-Base interactions energy: -73.316 where: short stacking energy: -40.934 Base-Backbone interact. energy: -0.396 local terms energy: -66.985862 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 3.862 (S_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: -271.424532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.424532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.503473 (E_RNA) where: Base-Base interactions energy: -186.270 where: short stacking energy: -93.023 Base-Backbone interact. energy: -0.132 local terms energy: -92.101401 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -267.792177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.792177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.727216 (E_RNA) where: Base-Base interactions energy: -186.361 where: short stacking energy: -83.747 Base-Backbone interact. energy: 0.492 local terms energy: -90.858139 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -242.701640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.701640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.881324 (E_RNA) where: Base-Base interactions energy: -164.594 where: short stacking energy: -84.707 Base-Backbone interact. energy: -0.053 local terms energy: -79.234109 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -227.136054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.136054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.984205 (E_RNA) where: Base-Base interactions energy: -145.989 where: short stacking energy: -64.787 Base-Backbone interact. energy: -0.156 local terms energy: -85.839252 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 4.848 (S_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: 254 Temperature: 1.100000 Total energy: -252.151266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.151266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.546780 (E_RNA) where: Base-Base interactions energy: -161.630 where: short stacking energy: -85.501 Base-Backbone interact. energy: -0.278 local terms energy: -95.638751 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -201.279123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.279123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.008648 (E_RNA) where: Base-Base interactions energy: -130.292 where: short stacking energy: -71.390 Base-Backbone interact. energy: -0.119 local terms energy: -77.597720 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -201.520085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.520085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.724969 (E_RNA) where: Base-Base interactions energy: -111.576 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.851 local terms energy: -91.297380 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -135.906728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.906728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.828284 (E_RNA) where: Base-Base interactions energy: -67.948 where: short stacking energy: -37.970 Base-Backbone interact. energy: -0.719 local terms energy: -69.160706 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -11.212 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -144.498698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.498698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.979988 (E_RNA) where: Base-Base interactions energy: -84.277 where: short stacking energy: -38.918 Base-Backbone interact. energy: 0.088 local terms energy: -65.790921 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -119.034135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.034135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.759315 (E_RNA) where: Base-Base interactions energy: -51.703 where: short stacking energy: -41.276 Base-Backbone interact. energy: -0.078 local terms energy: -70.978284 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -292.267899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.267899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.561218 (E_RNA) where: Base-Base interactions energy: -200.511 where: short stacking energy: -94.052 Base-Backbone interact. energy: -0.904 local terms energy: -97.145961 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 6.293 (S_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: 255 Temperature: 0.950000 Total energy: -271.801064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.801064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.009027 (E_RNA) where: Base-Base interactions energy: -186.072 where: short stacking energy: -82.398 Base-Backbone interact. energy: -0.640 local terms energy: -90.297091 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 5.208 (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: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -236.386967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.386967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.319212 (E_RNA) where: Base-Base interactions energy: -150.808 where: short stacking energy: -75.483 Base-Backbone interact. energy: -0.086 local terms energy: -86.424942 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -15.476 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: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -214.919719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.919719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.818293 (E_RNA) where: Base-Base interactions energy: -140.048 where: short stacking energy: -70.939 Base-Backbone interact. energy: -0.179 local terms energy: -78.591348 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 3.899 (S_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: 255 Temperature: 1.100000 Total energy: -209.189856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.189856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.158793 (E_RNA) where: Base-Base interactions energy: -141.481 where: short stacking energy: -58.444 Base-Backbone interact. energy: -0.672 local terms energy: -73.006266 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 5.969 (S_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: 255 Temperature: 1.150000 Total energy: -188.342827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.342827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.469930 (E_RNA) where: Base-Base interactions energy: -109.475 where: short stacking energy: -60.871 Base-Backbone interact. energy: -0.124 local terms energy: -80.870950 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -11.699 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -172.258493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.258493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.497688 (E_RNA) where: Base-Base interactions energy: -107.592 where: short stacking energy: -59.774 Base-Backbone interact. energy: 0.524 local terms energy: -67.429763 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -10.930 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: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -136.218883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.218883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.689640 (E_RNA) where: Base-Base interactions energy: -75.086 where: short stacking energy: -54.620 Base-Backbone interact. energy: -0.310 local terms energy: -65.293682 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -9.762 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -113.872428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.872428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.956483 (E_RNA) where: Base-Base interactions energy: -60.503 where: short stacking energy: -41.524 Base-Backbone interact. energy: 0.268 local terms energy: -56.721567 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -137.618323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.618323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.567478 (E_RNA) where: Base-Base interactions energy: -70.871 where: short stacking energy: -58.077 Base-Backbone interact. energy: -0.006 local terms energy: -70.690900 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 3.949 (S_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: 256 Temperature: 0.900000 Total energy: -275.949901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.949901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.956627 (E_RNA) where: Base-Base interactions energy: -185.958 where: short stacking energy: -89.901 Base-Backbone interact. energy: -0.635 local terms energy: -95.364347 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -283.329661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.329661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.798990 (E_RNA) where: Base-Base interactions energy: -202.102 where: short stacking energy: -88.242 Base-Backbone interact. energy: -0.542 local terms energy: -86.154359 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 5.469 (S_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: 256 Temperature: 1.000000 Total energy: -234.534818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.534818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.932326 (E_RNA) where: Base-Base interactions energy: -154.168 where: short stacking energy: -86.812 Base-Backbone interact. energy: -0.107 local terms energy: -85.656797 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. 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: -231.555720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.555720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.894444 (E_RNA) where: Base-Base interactions energy: -156.246 where: short stacking energy: -65.933 Base-Backbone interact. energy: 0.521 local terms energy: -78.169580 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -10.314 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: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -195.997794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.997794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.212972 (E_RNA) where: Base-Base interactions energy: -123.296 where: short stacking energy: -58.262 Base-Backbone interact. energy: -1.001 local terms energy: -75.915549 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -196.753705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.753705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.927342 (E_RNA) where: Base-Base interactions energy: -112.954 where: short stacking energy: -58.867 Base-Backbone interact. energy: 0.004 local terms energy: -84.977851 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -140.493144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.493144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.251010 (E_RNA) where: Base-Base interactions energy: -73.997 where: short stacking energy: -39.115 Base-Backbone interact. energy: -0.457 local terms energy: -68.796885 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 2.758 (S_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: 256 Temperature: 1.250000 Total energy: -135.475801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.475801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.564402 (E_RNA) where: Base-Base interactions energy: -71.353 where: short stacking energy: -52.885 Base-Backbone interact. energy: -0.498 local terms energy: -67.714193 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 4.089 (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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -113.165735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.165735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.862377 (E_RNA) where: Base-Base interactions energy: -54.684 where: short stacking energy: -37.200 Base-Backbone interact. energy: -0.229 local terms energy: -61.949539 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -90.752138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.752138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.950656 (E_RNA) where: Base-Base interactions energy: -43.658 where: short stacking energy: -36.340 Base-Backbone interact. energy: -0.233 local terms energy: -57.059584 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: 10.199 (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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -283.949067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.949067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.003240 (E_RNA) where: Base-Base interactions energy: -195.200 where: short stacking energy: -84.840 Base-Backbone interact. energy: -0.293 local terms energy: -95.510460 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -264.993308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.993308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.556834 (E_RNA) where: Base-Base interactions energy: -184.204 where: short stacking energy: -79.380 Base-Backbone interact. energy: -1.118 local terms energy: -86.234563 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 6.564 (S_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: 257 Temperature: 1.000000 Total energy: -247.506624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.506624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.889671 (E_RNA) where: Base-Base interactions energy: -155.119 where: short stacking energy: -88.331 Base-Backbone interact. energy: -0.761 local terms energy: -97.010042 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -229.160690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.160690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.498314 (E_RNA) where: Base-Base interactions energy: -156.357 where: short stacking energy: -64.030 Base-Backbone interact. energy: -0.679 local terms energy: -78.462163 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -14.779 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -198.332907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.332907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.499729 (E_RNA) where: Base-Base interactions energy: -116.093 where: short stacking energy: -72.989 Base-Backbone interact. energy: -0.329 local terms energy: -85.077628 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -207.166088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.166088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.612625 (E_RNA) where: Base-Base interactions energy: -119.828 where: short stacking energy: -63.425 Base-Backbone interact. energy: -0.050 local terms energy: -88.734140 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -157.172851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.172851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.636378 (E_RNA) where: Base-Base interactions energy: -96.871 where: short stacking energy: -46.265 Base-Backbone interact. energy: -1.507 local terms energy: -68.258083 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 9.464 (S_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: 257 Temperature: 1.250000 Total energy: -149.305115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.305115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.535894 (E_RNA) where: Base-Base interactions energy: -89.331 where: short stacking energy: -56.376 Base-Backbone interact. energy: 0.254 local terms energy: -65.458083 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -105.442204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.442204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.341852 (E_RNA) where: Base-Base interactions energy: -46.761 where: short stacking energy: -34.491 Base-Backbone interact. energy: -0.295 local terms energy: -62.285197 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -116.432095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.432095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.833376 (E_RNA) where: Base-Base interactions energy: -62.637 where: short stacking energy: -47.069 Base-Backbone interact. energy: -0.017 local terms energy: -55.180090 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -279.256846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.256846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.503862 (E_RNA) where: Base-Base interactions energy: -186.195 where: short stacking energy: -74.131 Base-Backbone interact. energy: -1.737 local terms energy: -97.571281 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -243.127021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.127021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.431281 (E_RNA) where: Base-Base interactions energy: -165.314 where: short stacking energy: -75.367 Base-Backbone interact. energy: -1.007 local terms energy: -79.109952 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -17.321 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -261.618851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.618851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.731772 (E_RNA) where: Base-Base interactions energy: -168.330 where: short stacking energy: -91.990 Base-Backbone interact. energy: -0.073 local terms energy: -98.328198 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -229.182569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.182569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.170689 (E_RNA) where: Base-Base interactions energy: -154.225 where: short stacking energy: -64.633 Base-Backbone interact. energy: -0.373 local terms energy: -77.572871 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 2.988 (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: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -219.552686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.552686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.247977 (E_RNA) where: Base-Base interactions energy: -133.271 where: short stacking energy: -79.268 Base-Backbone interact. energy: 1.381 local terms energy: -92.357981 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -199.977031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.977031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.323751 (E_RNA) where: Base-Base interactions energy: -103.187 where: short stacking energy: -62.515 Base-Backbone interact. energy: -0.546 local terms energy: -98.591298 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -24.066 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: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -151.524536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.524536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.353081 (E_RNA) where: Base-Base interactions energy: -91.775 where: short stacking energy: -56.997 Base-Backbone interact. energy: 0.360 local terms energy: -68.938825 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 8.829 (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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -146.668888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.668888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.597913 (E_RNA) where: Base-Base interactions energy: -72.548 where: short stacking energy: -48.240 Base-Backbone interact. energy: -1.245 local terms energy: -81.804859 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -11.297 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -111.339725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.339725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.064916 (E_RNA) where: Base-Base interactions energy: -52.917 where: short stacking energy: -48.732 Base-Backbone interact. energy: -0.123 local terms energy: -65.024885 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 6.725 (S_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: 258 Temperature: 1.350000 Total energy: -101.481706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.481706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.905877 (E_RNA) where: Base-Base interactions energy: -42.245 where: short stacking energy: -34.540 Base-Backbone interact. energy: -0.127 local terms energy: -62.533772 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 3.424 (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: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -270.146979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.146979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.162650 (E_RNA) where: Base-Base interactions energy: -186.993 where: short stacking energy: -76.700 Base-Backbone interact. energy: -0.819 local terms energy: -90.350639 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -261.108145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.108145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.559572 (E_RNA) where: Base-Base interactions energy: -164.171 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.183 local terms energy: -103.205788 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -250.170929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.170929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.254164 (E_RNA) where: Base-Base interactions energy: -157.689 where: short stacking energy: -79.880 Base-Backbone interact. energy: -0.255 local terms energy: -93.310409 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -230.813282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.813282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.179237 (E_RNA) where: Base-Base interactions energy: -142.418 where: short stacking energy: -85.110 Base-Backbone interact. energy: -0.021 local terms energy: -93.740409 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -222.083015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.083015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.297054 (E_RNA) where: Base-Base interactions energy: -142.791 where: short stacking energy: -67.695 Base-Backbone interact. energy: -0.117 local terms energy: -85.388998 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -188.387899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.387899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.656995 (E_RNA) where: Base-Base interactions energy: -114.946 where: short stacking energy: -63.932 Base-Backbone interact. energy: 0.884 local terms energy: -76.595044 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 2.269 (S_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: 259 Temperature: 1.200000 Total energy: -155.628083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.628083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.296205 (E_RNA) where: Base-Base interactions energy: -88.995 where: short stacking energy: -54.513 Base-Backbone interact. energy: 0.079 local terms energy: -70.380237 where: bonds (distance) C4'-P energy: -7.473 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. 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: -130.400679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.400679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.084519 (E_RNA) where: Base-Base interactions energy: -68.984 where: short stacking energy: -50.051 Base-Backbone interact. energy: -0.542 local terms energy: -62.558647 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -3.617 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -120.054950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.054950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.203170 (E_RNA) where: Base-Base interactions energy: -46.611 where: short stacking energy: -35.620 Base-Backbone interact. energy: -0.631 local terms energy: -73.961661 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -4.356 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: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -110.312775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.312775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.749398 (E_RNA) where: Base-Base interactions energy: -55.256 where: short stacking energy: -43.926 Base-Backbone interact. energy: 1.093 local terms energy: -59.586260 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -270.942597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.942597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.558537 (E_RNA) where: Base-Base interactions energy: -181.750 where: short stacking energy: -88.627 Base-Backbone interact. energy: 0.011 local terms energy: -94.819555 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -270.672217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.672217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.362521 (E_RNA) where: Base-Base interactions energy: -188.022 where: short stacking energy: -81.351 Base-Backbone interact. energy: -0.205 local terms energy: -90.135055 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -242.964290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.964290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.929359 (E_RNA) where: Base-Base interactions energy: -162.787 where: short stacking energy: -65.160 Base-Backbone interact. energy: -0.296 local terms energy: -86.846239 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 6.965 (S_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: 260 Temperature: 1.050000 Total energy: -220.143370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.143370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.937737 (E_RNA) where: Base-Base interactions energy: -136.402 where: short stacking energy: -74.641 Base-Backbone interact. energy: -0.754 local terms energy: -84.781959 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -15.498 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -198.422240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.422240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.907635 (E_RNA) where: Base-Base interactions energy: -116.682 where: short stacking energy: -71.734 Base-Backbone interact. energy: -1.158 local terms energy: -85.066896 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -221.184624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.184624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.074507 (E_RNA) where: Base-Base interactions energy: -147.658 where: short stacking energy: -77.507 Base-Backbone interact. energy: 0.608 local terms energy: -76.024603 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -148.553188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.553188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.585137 (E_RNA) where: Base-Base interactions energy: -80.334 where: short stacking energy: -49.458 Base-Backbone interact. energy: -0.442 local terms energy: -72.808830 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -130.171819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.171819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.329305 (E_RNA) where: Base-Base interactions energy: -61.561 where: short stacking energy: -47.444 Base-Backbone interact. energy: -0.378 local terms energy: -69.390415 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -123.416287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.416287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.304825 (E_RNA) where: Base-Base interactions energy: -66.032 where: short stacking energy: -44.341 Base-Backbone interact. energy: -0.723 local terms energy: -57.550474 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -8.266 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -105.546774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.546774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.112928 (E_RNA) where: Base-Base interactions energy: -49.122 where: short stacking energy: -22.094 Base-Backbone interact. energy: -0.573 local terms energy: -59.417714 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: 0.417 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -257.869633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.869633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.366131 (E_RNA) where: Base-Base interactions energy: -162.233 where: short stacking energy: -94.844 Base-Backbone interact. energy: -0.736 local terms energy: -106.397422 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 11.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -266.311485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.311485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.746448 (E_RNA) where: Base-Base interactions energy: -185.859 where: short stacking energy: -80.936 Base-Backbone interact. energy: -0.327 local terms energy: -86.560168 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -253.264275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.264275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.241446 (E_RNA) where: Base-Base interactions energy: -174.276 where: short stacking energy: -71.740 Base-Backbone interact. energy: -0.146 local terms energy: -85.819446 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -235.628923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.628923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.280561 (E_RNA) where: Base-Base interactions energy: -145.255 where: short stacking energy: -92.288 Base-Backbone interact. energy: -0.375 local terms energy: -94.650745 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 4.652 (S_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: 261 Temperature: 1.100000 Total energy: -213.900357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.900357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.011869 (E_RNA) where: Base-Base interactions energy: -132.233 where: short stacking energy: -78.960 Base-Backbone interact. energy: -0.019 local terms energy: -85.759272 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 4.112 (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: 261 Temperature: 1.150000 Total energy: -219.097217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.097217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.783747 (E_RNA) where: Base-Base interactions energy: -145.798 where: short stacking energy: -69.572 Base-Backbone interact. energy: 0.280 local terms energy: -74.265565 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -158.984984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.984984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.482215 (E_RNA) where: Base-Base interactions energy: -93.409 where: short stacking energy: -41.595 Base-Backbone interact. energy: -0.422 local terms energy: -67.651102 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -146.187182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.187182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.270835 (E_RNA) where: Base-Base interactions energy: -76.562 where: short stacking energy: -49.236 Base-Backbone interact. energy: -0.591 local terms energy: -70.117618 where: bonds (distance) C4'-P energy: -6.248 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -13.307 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: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -123.839913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.839913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.385873 (E_RNA) where: Base-Base interactions energy: -54.218 where: short stacking energy: -36.199 Base-Backbone interact. energy: -0.157 local terms energy: -71.011114 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -13.544 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -100.826084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.826084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.103429 (E_RNA) where: Base-Base interactions energy: -40.937 where: short stacking energy: -33.310 Base-Backbone interact. energy: -0.280 local terms energy: -62.886352 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 3.277 (S_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: 262 Temperature: 0.900000 Total energy: -266.253421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.253421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.128936 (E_RNA) where: Base-Base interactions energy: -193.949 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.474 local terms energy: -78.706300 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -251.265683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.265683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.261909 (E_RNA) where: Base-Base interactions energy: -167.176 where: short stacking energy: -96.403 Base-Backbone interact. energy: -0.082 local terms energy: -97.004491 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 12.996 (S_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: 262 Temperature: 1.000000 Total energy: -240.012124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.012124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.428777 (E_RNA) where: Base-Base interactions energy: -153.167 where: short stacking energy: -88.890 Base-Backbone interact. energy: -0.478 local terms energy: -90.784404 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -239.356954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.356954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.854482 (E_RNA) where: Base-Base interactions energy: -162.209 where: short stacking energy: -76.486 Base-Backbone interact. energy: -0.126 local terms energy: -81.520320 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -228.034380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.034380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.845387 (E_RNA) where: Base-Base interactions energy: -158.657 where: short stacking energy: -80.787 Base-Backbone interact. energy: -0.539 local terms energy: -75.649807 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 6.811 (S_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: -200.123350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.123350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.844135 (E_RNA) where: Base-Base interactions energy: -142.570 where: short stacking energy: -57.020 Base-Backbone interact. energy: -0.667 local terms energy: -63.607386 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -9.494 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -172.080704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.080704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.026925 (E_RNA) where: Base-Base interactions energy: -108.966 where: short stacking energy: -57.319 Base-Backbone interact. energy: -1.275 local terms energy: -65.786036 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -132.707385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.707385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.197538 (E_RNA) where: Base-Base interactions energy: -67.394 where: short stacking energy: -52.871 Base-Backbone interact. energy: -0.035 local terms energy: -69.768809 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 4.490 (S_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: -107.746770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.746770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.458542 (E_RNA) where: Base-Base interactions energy: -55.556 where: short stacking energy: -17.179 Base-Backbone interact. energy: 0.935 local terms energy: -59.837647 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: 3.258 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -136.396312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.396312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.384800 (E_RNA) where: Base-Base interactions energy: -71.786 where: short stacking energy: -34.720 Base-Backbone interact. energy: -0.678 local terms energy: -70.920170 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -283.755667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.755667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.554765 (E_RNA) where: Base-Base interactions energy: -198.157 where: short stacking energy: -81.126 Base-Backbone interact. energy: -0.761 local terms energy: -92.637022 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -257.877230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.877230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.431299 (E_RNA) where: Base-Base interactions energy: -168.093 where: short stacking energy: -95.676 Base-Backbone interact. energy: -0.070 local terms energy: -98.268043 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 8.554 (S_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: 263 Temperature: 1.000000 Total energy: -237.450631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.450631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.912214 (E_RNA) where: Base-Base interactions energy: -149.080 where: short stacking energy: -82.747 Base-Backbone interact. energy: -0.031 local terms energy: -90.801460 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -21.255 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: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -245.287060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.287060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.308291 (E_RNA) where: Base-Base interactions energy: -165.397 where: short stacking energy: -75.719 Base-Backbone interact. energy: -0.298 local terms energy: -84.613486 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -221.291482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.291482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.393144 (E_RNA) where: Base-Base interactions energy: -144.995 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.135 local terms energy: -80.262801 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -225.913922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.913922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.223377 (E_RNA) where: Base-Base interactions energy: -162.068 where: short stacking energy: -64.819 Base-Backbone interact. energy: 0.231 local terms energy: -69.386191 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -7.050 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -198.781746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.781746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.874380 (E_RNA) where: Base-Base interactions energy: -123.132 where: short stacking energy: -65.644 Base-Backbone interact. energy: -0.782 local terms energy: -81.960023 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -154.163154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.163154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.297870 (E_RNA) where: Base-Base interactions energy: -81.485 where: short stacking energy: -55.891 Base-Backbone interact. energy: -0.070 local terms energy: -73.742378 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -10.046 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -103.321803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.321803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.145698 (E_RNA) where: Base-Base interactions energy: -51.591 where: short stacking energy: -40.485 Base-Backbone interact. energy: 1.598 local terms energy: -59.153283 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -133.265106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.265106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.182227 (E_RNA) where: Base-Base interactions energy: -74.116 where: short stacking energy: -47.007 Base-Backbone interact. energy: -0.603 local terms energy: -61.463556 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 2.917 (S_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: 264 Temperature: 0.900000 Total energy: -282.973803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.973803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.977426 (E_RNA) where: Base-Base interactions energy: -203.119 where: short stacking energy: -88.123 Base-Backbone interact. energy: -0.866 local terms energy: -87.992519 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 9.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -258.833199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.833199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.644816 (E_RNA) where: Base-Base interactions energy: -164.734 where: short stacking energy: -100.313 Base-Backbone interact. energy: -0.003 local terms energy: -100.907247 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -250.713159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.713159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.769673 (E_RNA) where: Base-Base interactions energy: -169.860 where: short stacking energy: -74.812 Base-Backbone interact. energy: 2.295 local terms energy: -88.204113 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 5.057 (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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -239.159080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.159080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.859131 (E_RNA) where: Base-Base interactions energy: -146.674 where: short stacking energy: -86.289 Base-Backbone interact. energy: -0.024 local terms energy: -95.160721 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -242.009250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.009250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.540746 (E_RNA) where: Base-Base interactions energy: -172.665 where: short stacking energy: -68.164 Base-Backbone interact. energy: -1.076 local terms energy: -74.800314 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -230.550314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.550314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.906289 (E_RNA) where: Base-Base interactions energy: -147.317 where: short stacking energy: -76.456 Base-Backbone interact. energy: -0.336 local terms energy: -89.253149 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -182.284629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.284629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.347921 (E_RNA) where: Base-Base interactions energy: -116.790 where: short stacking energy: -66.525 Base-Backbone interact. energy: 0.217 local terms energy: -67.774469 where: bonds (distance) C4'-P energy: -6.994 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -12.418 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: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -180.895181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.895181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.412085 (E_RNA) where: Base-Base interactions energy: -102.546 where: short stacking energy: -52.739 Base-Backbone interact. energy: 1.448 local terms energy: -83.314819 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -125.511960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.511960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.521070 (E_RNA) where: Base-Base interactions energy: -66.534 where: short stacking energy: -43.916 Base-Backbone interact. energy: -0.506 local terms energy: -59.481410 where: bonds (distance) C4'-P energy: -6.410 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 1.009 (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: 264 Temperature: 1.350000 Total energy: -106.165072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.165072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.036991 (E_RNA) where: Base-Base interactions energy: -39.719 where: short stacking energy: -29.645 Base-Backbone interact. energy: -0.315 local terms energy: -74.002967 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 7.872 (S_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: 265 Temperature: 0.900000 Total energy: -278.158103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.158103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.303019 (E_RNA) where: Base-Base interactions energy: -195.821 where: short stacking energy: -86.758 Base-Backbone interact. energy: -0.535 local terms energy: -89.946343 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -268.042485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.042485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.256182 (E_RNA) where: Base-Base interactions energy: -186.621 where: short stacking energy: -81.703 Base-Backbone interact. energy: -0.603 local terms energy: -87.032087 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 6.214 (S_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: 265 Temperature: 1.000000 Total energy: -255.690322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.690322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.612410 (E_RNA) where: Base-Base interactions energy: -168.417 where: short stacking energy: -96.050 Base-Backbone interact. energy: -0.093 local terms energy: -98.102600 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 10.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -246.638607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.638607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.978841 (E_RNA) where: Base-Base interactions energy: -175.625 where: short stacking energy: -68.389 Base-Backbone interact. energy: -1.156 local terms energy: -75.198335 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 5.340 (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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -219.119924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.119924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.986750 (E_RNA) where: Base-Base interactions energy: -142.398 where: short stacking energy: -74.961 Base-Backbone interact. energy: -0.134 local terms energy: -81.454209 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -201.593016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.593016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.004273 (E_RNA) where: Base-Base interactions energy: -131.436 where: short stacking energy: -54.541 Base-Backbone interact. energy: 0.043 local terms energy: -76.611322 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -174.257447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.257447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.219912 (E_RNA) where: Base-Base interactions energy: -110.812 where: short stacking energy: -55.611 Base-Backbone interact. energy: 0.727 local terms energy: -70.134116 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -198.508562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.508562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.097624 (E_RNA) where: Base-Base interactions energy: -119.248 where: short stacking energy: -67.724 Base-Backbone interact. energy: -0.056 local terms energy: -84.793467 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 5.589 (S_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: 265 Temperature: 1.300000 Total energy: -119.798710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.798710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.366831 (E_RNA) where: Base-Base interactions energy: -65.596 where: short stacking energy: -47.751 Base-Backbone interact. energy: 1.300 local terms energy: -60.071115 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -8.526 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -133.871872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.871872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.594503 (E_RNA) where: Base-Base interactions energy: -96.269 where: short stacking energy: -45.368 Base-Backbone interact. energy: 0.256 local terms energy: -43.581843 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -1.099 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 5.723 (S_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: 266 Temperature: 0.900000 Total energy: -278.308769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.308769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.325875 (E_RNA) where: Base-Base interactions energy: -192.663 where: short stacking energy: -87.805 Base-Backbone interact. energy: -0.894 local terms energy: -90.769325 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -278.116453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.116453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.163125 (E_RNA) where: Base-Base interactions energy: -193.764 where: short stacking energy: -88.519 Base-Backbone interact. energy: 0.280 local terms energy: -92.679437 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -253.485196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.485196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.940782 (E_RNA) where: Base-Base interactions energy: -166.478 where: short stacking energy: -96.410 Base-Backbone interact. energy: 0.326 local terms energy: -98.788495 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 11.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -249.309317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.309317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.092731 (E_RNA) where: Base-Base interactions energy: -173.802 where: short stacking energy: -67.504 Base-Backbone interact. energy: -0.501 local terms energy: -81.790403 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 6.783 (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: 266 Temperature: 1.100000 Total energy: -215.682421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.682421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.394615 (E_RNA) where: Base-Base interactions energy: -139.300 where: short stacking energy: -78.520 Base-Backbone interact. energy: -0.006 local terms energy: -81.088486 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -210.173498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.173498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.556920 (E_RNA) where: Base-Base interactions energy: -145.579 where: short stacking energy: -65.023 Base-Backbone interact. energy: -0.313 local terms energy: -72.664453 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 8.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -190.999982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.999982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.138536 (E_RNA) where: Base-Base interactions energy: -114.002 where: short stacking energy: -67.175 Base-Backbone interact. energy: -0.161 local terms energy: -78.975812 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -15.926 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: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -162.634684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.634684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.297677 (E_RNA) where: Base-Base interactions energy: -101.247 where: short stacking energy: -43.348 Base-Backbone interact. energy: -0.118 local terms energy: -69.931867 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -171.532712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.532712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.713206 (E_RNA) where: Base-Base interactions energy: -104.213 where: short stacking energy: -52.750 Base-Backbone interact. energy: -0.206 local terms energy: -77.294537 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 10.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -122.574638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.574638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.148099 (E_RNA) where: Base-Base interactions energy: -45.568 where: short stacking energy: -32.951 Base-Backbone interact. energy: -0.160 local terms energy: -77.420848 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -9.706 Dist. restrs. and SS energy: 0.573 (S_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: 267 Temperature: 0.900000 Total energy: -276.831013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.831013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.108588 (E_RNA) where: Base-Base interactions energy: -192.312 where: short stacking energy: -81.330 Base-Backbone interact. energy: -0.420 local terms energy: -90.376548 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -258.968354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.968354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.517063 (E_RNA) where: Base-Base interactions energy: -152.615 where: short stacking energy: -86.710 Base-Backbone interact. energy: -1.028 local terms energy: -108.873294 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -255.299142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.299142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.486241 (E_RNA) where: Base-Base interactions energy: -181.638 where: short stacking energy: -76.219 Base-Backbone interact. energy: -0.489 local terms energy: -79.359609 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -226.011054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.011054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.688283 (E_RNA) where: Base-Base interactions energy: -146.433 where: short stacking energy: -80.033 Base-Backbone interact. energy: -0.029 local terms energy: -81.226348 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -16.193 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: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -243.621668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.621668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.678360 (E_RNA) where: Base-Base interactions energy: -175.577 where: short stacking energy: -70.660 Base-Backbone interact. energy: -1.121 local terms energy: -73.980376 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 7.057 (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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -193.551823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.551823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.904125 (E_RNA) where: Base-Base interactions energy: -130.376 where: short stacking energy: -54.513 Base-Backbone interact. energy: 0.213 local terms energy: -69.741692 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. 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: -170.718991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.718991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.485757 (E_RNA) where: Base-Base interactions energy: -101.881 where: short stacking energy: -60.590 Base-Backbone interact. energy: 1.917 local terms energy: -73.522400 where: bonds (distance) C4'-P energy: -4.982 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -16.347 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -157.938688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.938688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.714484 (E_RNA) where: Base-Base interactions energy: -90.507 where: short stacking energy: -47.604 Base-Backbone interact. energy: -0.041 local terms energy: -72.166416 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -141.738266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.738266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.527169 (E_RNA) where: Base-Base interactions energy: -79.162 where: short stacking energy: -48.391 Base-Backbone interact. energy: -0.168 local terms energy: -70.197118 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -9.263 Dist. restrs. and SS energy: 7.789 (S_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: 267 Temperature: 1.350000 Total energy: -120.300957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.300957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.846010 (E_RNA) where: Base-Base interactions energy: -53.356 where: short stacking energy: -31.915 Base-Backbone interact. energy: -0.714 local terms energy: -69.776037 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 3.545 (S_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: 268 Temperature: 0.900000 Total energy: -285.764390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.764390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.997821 (E_RNA) where: Base-Base interactions energy: -196.023 where: short stacking energy: -89.528 Base-Backbone interact. energy: -1.468 local terms energy: -95.507091 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -255.869601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.869601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.406719 (E_RNA) where: Base-Base interactions energy: -158.426 where: short stacking energy: -98.049 Base-Backbone interact. energy: -0.113 local terms energy: -100.868157 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -256.144367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.144367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.799911 (E_RNA) where: Base-Base interactions energy: -175.392 where: short stacking energy: -75.840 Base-Backbone interact. energy: -0.357 local terms energy: -88.050475 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 7.656 (S_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: 268 Temperature: 1.050000 Total energy: -209.532013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.532013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.828561 (E_RNA) where: Base-Base interactions energy: -127.717 where: short stacking energy: -79.776 Base-Backbone interact. energy: -0.420 local terms energy: -82.691935 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -225.761957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.761957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.806904 (E_RNA) where: Base-Base interactions energy: -144.151 where: short stacking energy: -85.527 Base-Backbone interact. energy: -0.480 local terms energy: -88.176020 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 7.045 (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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -201.684417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.684417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.209757 (E_RNA) where: Base-Base interactions energy: -137.701 where: short stacking energy: -60.107 Base-Backbone interact. energy: -0.523 local terms energy: -66.985590 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -181.300320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.300320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.872765 (E_RNA) where: Base-Base interactions energy: -105.275 where: short stacking energy: -60.565 Base-Backbone interact. energy: -0.182 local terms energy: -78.415952 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -171.859271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.859271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.704659 (E_RNA) where: Base-Base interactions energy: -104.410 where: short stacking energy: -45.971 Base-Backbone interact. energy: -0.533 local terms energy: -70.761073 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 3.845 (S_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: 268 Temperature: 1.300000 Total energy: -112.674069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.674069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.951198 (E_RNA) where: Base-Base interactions energy: -47.020 where: short stacking energy: -34.504 Base-Backbone interact. energy: 0.406 local terms energy: -69.336486 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -117.774873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.774873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.948384 (E_RNA) where: Base-Base interactions energy: -58.259 where: short stacking energy: -34.399 Base-Backbone interact. energy: -0.194 local terms energy: -62.495451 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 3.174 (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: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -279.840453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.840453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.321800 (E_RNA) where: Base-Base interactions energy: -199.409 where: short stacking energy: -88.915 Base-Backbone interact. energy: -1.785 local terms energy: -86.127927 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -262.858525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.858525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.420808 (E_RNA) where: Base-Base interactions energy: -182.111 where: short stacking energy: -89.857 Base-Backbone interact. energy: -0.090 local terms energy: -87.220187 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 6.562 (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: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -237.507013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.507013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.413362 (E_RNA) where: Base-Base interactions energy: -158.447 where: short stacking energy: -74.839 Base-Backbone interact. energy: 2.725 local terms energy: -90.692105 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 8.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -209.944510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.944510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.241990 (E_RNA) where: Base-Base interactions energy: -124.059 where: short stacking energy: -75.086 Base-Backbone interact. energy: -0.143 local terms energy: -87.039611 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -218.751385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.751385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.826853 (E_RNA) where: Base-Base interactions energy: -137.528 where: short stacking energy: -73.874 Base-Backbone interact. energy: -0.800 local terms energy: -85.499019 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 5.075 (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: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -206.015715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.015715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.956685 (E_RNA) where: Base-Base interactions energy: -130.054 where: short stacking energy: -61.191 Base-Backbone interact. energy: -1.020 local terms energy: -79.882993 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -175.994328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.994328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.538055 (E_RNA) where: Base-Base interactions energy: -100.098 where: short stacking energy: -61.272 Base-Backbone interact. energy: -0.064 local terms energy: -78.375552 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -152.551692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.551692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.419710 (E_RNA) where: Base-Base interactions energy: -70.009 where: short stacking energy: -52.472 Base-Backbone interact. energy: 1.214 local terms energy: -85.624902 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -126.119967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.119967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.209947 (E_RNA) where: Base-Base interactions energy: -59.461 where: short stacking energy: -27.526 Base-Backbone interact. energy: -0.406 local terms energy: -69.342564 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -101.221578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.221578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.505395 (E_RNA) where: Base-Base interactions energy: -47.487 where: short stacking energy: -41.891 Base-Backbone interact. energy: -0.427 local terms energy: -55.590491 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -279.878565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.878565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.295336 (E_RNA) where: Base-Base interactions energy: -194.570 where: short stacking energy: -87.502 Base-Backbone interact. energy: -1.137 local terms energy: -90.588455 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 6.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -271.503180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.503180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.933532 (E_RNA) where: Base-Base interactions energy: -181.957 where: short stacking energy: -89.144 Base-Backbone interact. energy: -0.288 local terms energy: -94.689237 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -203.547133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.547133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.918727 (E_RNA) where: Base-Base interactions energy: -125.654 where: short stacking energy: -62.756 Base-Backbone interact. energy: -0.649 local terms energy: -78.615509 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -235.593759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.593759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.022317 (E_RNA) where: Base-Base interactions energy: -156.544 where: short stacking energy: -76.880 Base-Backbone interact. energy: -0.342 local terms energy: -85.136889 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 6.429 (S_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: 270 Temperature: 1.100000 Total energy: -218.269306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.269306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.070081 (E_RNA) where: Base-Base interactions energy: -148.665 where: short stacking energy: -67.248 Base-Backbone interact. energy: -0.464 local terms energy: -75.940227 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -206.230194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.230194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.483682 (E_RNA) where: Base-Base interactions energy: -127.774 where: short stacking energy: -66.255 Base-Backbone interact. energy: -0.160 local terms energy: -82.549393 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -129.542369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.542369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.016412 (E_RNA) where: Base-Base interactions energy: -58.898 where: short stacking energy: -45.348 Base-Backbone interact. energy: -0.733 local terms energy: -73.385410 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: 3.474 (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: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -166.670488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.670488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.551706 (E_RNA) where: Base-Base interactions energy: -97.495 where: short stacking energy: -59.637 Base-Backbone interact. energy: -0.058 local terms energy: -72.998673 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -9.392 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 3.881 (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: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -115.954310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.954310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.543085 (E_RNA) where: Base-Base interactions energy: -59.218 where: short stacking energy: -47.988 Base-Backbone interact. energy: 1.836 local terms energy: -64.161914 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -112.124455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.124455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.400976 (E_RNA) where: Base-Base interactions energy: -52.527 where: short stacking energy: -35.351 Base-Backbone interact. energy: -0.093 local terms energy: -61.781617 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -276.111842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.111842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.210193 (E_RNA) where: Base-Base interactions energy: -190.337 where: short stacking energy: -82.132 Base-Backbone interact. energy: 2.720 local terms energy: -94.593434 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -263.878619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.878619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.565757 (E_RNA) where: Base-Base interactions energy: -176.797 where: short stacking energy: -73.309 Base-Backbone interact. energy: -0.873 local terms energy: -92.894967 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -195.700722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.700722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.876513 (E_RNA) where: Base-Base interactions energy: -116.632 where: short stacking energy: -65.875 Base-Backbone interact. energy: -1.304 local terms energy: -78.940365 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -234.223389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.223389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.470478 (E_RNA) where: Base-Base interactions energy: -154.705 where: short stacking energy: -78.044 Base-Backbone interact. energy: -0.271 local terms energy: -84.494566 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 5.247 (S_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: 271 Temperature: 1.100000 Total energy: -221.265607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.265607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.704137 (E_RNA) where: Base-Base interactions energy: -134.510 where: short stacking energy: -75.609 Base-Backbone interact. energy: -0.289 local terms energy: -88.905762 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 2.439 (S_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: 271 Temperature: 1.150000 Total energy: -218.131428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.131428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.665847 (E_RNA) where: Base-Base interactions energy: -134.358 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.115 local terms energy: -86.193158 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 2.534 (S_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: 271 Temperature: 1.200000 Total energy: -164.848170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.848170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.860830 (E_RNA) where: Base-Base interactions energy: -95.329 where: short stacking energy: -58.210 Base-Backbone interact. energy: -0.029 local terms energy: -70.503578 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -184.545309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.545309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.967290 (E_RNA) where: Base-Base interactions energy: -119.616 where: short stacking energy: -46.582 Base-Backbone interact. energy: -0.506 local terms energy: -67.845361 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -136.646600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.646600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.423442 (E_RNA) where: Base-Base interactions energy: -75.879 where: short stacking energy: -46.766 Base-Backbone interact. energy: -0.289 local terms energy: -65.255867 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -117.185442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.185442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.743721 (E_RNA) where: Base-Base interactions energy: -56.655 where: short stacking energy: -43.442 Base-Backbone interact. energy: -0.049 local terms energy: -67.040556 where: bonds (distance) C4'-P energy: -6.514 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 6.558 (S_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: 272 Temperature: 0.900000 Total energy: -270.417348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.417348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.619777 (E_RNA) where: Base-Base interactions energy: -182.062 where: short stacking energy: -79.287 Base-Backbone interact. energy: -0.238 local terms energy: -94.319878 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. 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: -259.021406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.021406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.625355 (E_RNA) where: Base-Base interactions energy: -187.320 where: short stacking energy: -68.438 Base-Backbone interact. energy: -0.014 local terms energy: -78.291715 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -244.779655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.779655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.886128 (E_RNA) where: Base-Base interactions energy: -155.334 where: short stacking energy: -88.437 Base-Backbone interact. energy: 0.334 local terms energy: -95.886035 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 6.106 (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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -215.647443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.647443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.137256 (E_RNA) where: Base-Base interactions energy: -132.447 where: short stacking energy: -78.323 Base-Backbone interact. energy: -0.069 local terms energy: -84.620849 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -18.964 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: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -200.505596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.505596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.424720 (E_RNA) where: Base-Base interactions energy: -126.418 where: short stacking energy: -57.243 Base-Backbone interact. energy: -0.714 local terms energy: -77.293326 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 3.919 (S_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: 272 Temperature: 1.150000 Total energy: -193.564966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.564966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.558890 (E_RNA) where: Base-Base interactions energy: -119.933 where: short stacking energy: -74.244 Base-Backbone interact. energy: -0.312 local terms energy: -76.314281 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -13.206 Dist. restrs. and SS energy: 2.994 (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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -233.060120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.060120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.842935 (E_RNA) where: Base-Base interactions energy: -142.067 where: short stacking energy: -72.551 Base-Backbone interact. energy: -0.089 local terms energy: -93.687152 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 2.783 (S_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: 272 Temperature: 1.250000 Total energy: -159.068810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.068810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.011065 (E_RNA) where: Base-Base interactions energy: -91.054 where: short stacking energy: -57.980 Base-Backbone interact. energy: -0.048 local terms energy: -68.909019 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -11.442 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -104.570252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.570252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.579416 (E_RNA) where: Base-Base interactions energy: -45.123 where: short stacking energy: -34.891 Base-Backbone interact. energy: 0.073 local terms energy: -62.529436 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 3.009 (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: 272 Temperature: 1.350000 Total energy: -119.144908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.144908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.693993 (E_RNA) where: Base-Base interactions energy: -61.884 where: short stacking energy: -34.170 Base-Backbone interact. energy: -0.864 local terms energy: -59.945801 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -3.874 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -278.301199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.301199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.163210 (E_RNA) where: Base-Base interactions energy: -198.706 where: short stacking energy: -87.627 Base-Backbone interact. energy: -0.870 local terms energy: -84.587688 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -270.645495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.645495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.439446 (E_RNA) where: Base-Base interactions energy: -185.179 where: short stacking energy: -79.629 Base-Backbone interact. energy: -0.542 local terms energy: -91.718559 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -241.965088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.965088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.027409 (E_RNA) where: Base-Base interactions energy: -163.317 where: short stacking energy: -97.022 Base-Backbone interact. energy: -0.026 local terms energy: -87.684103 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -223.197737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.197737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.857999 (E_RNA) where: Base-Base interactions energy: -148.540 where: short stacking energy: -77.606 Base-Backbone interact. energy: -0.232 local terms energy: -79.086289 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 4.660 (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: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -208.805709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.805709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.164247 (E_RNA) where: Base-Base interactions energy: -132.669 where: short stacking energy: -83.924 Base-Backbone interact. energy: -0.502 local terms energy: -78.992830 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 3.359 (S_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: -187.179589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.179589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.384347 (E_RNA) where: Base-Base interactions energy: -109.144 where: short stacking energy: -56.852 Base-Backbone interact. energy: 0.070 local terms energy: -80.309766 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -8.890 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -196.589938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.589938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.119063 (E_RNA) where: Base-Base interactions energy: -113.276 where: short stacking energy: -68.161 Base-Backbone interact. energy: -0.119 local terms energy: -87.723371 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -106.885630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.885630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.689725 (E_RNA) where: Base-Base interactions energy: -47.391 where: short stacking energy: -40.849 Base-Backbone interact. energy: -0.245 local terms energy: -63.054166 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -123.864660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.864660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.406478 (E_RNA) where: Base-Base interactions energy: -58.644 where: short stacking energy: -39.198 Base-Backbone interact. energy: -0.176 local terms energy: -69.586472 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 4.542 (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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -105.592035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.592035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.532145 (E_RNA) where: Base-Base interactions energy: -42.681 where: short stacking energy: -26.318 Base-Backbone interact. energy: 3.356 local terms energy: -70.206900 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -270.897604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.897604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.496792 (E_RNA) where: Base-Base interactions energy: -187.889 where: short stacking energy: -72.925 Base-Backbone interact. energy: 0.020 local terms energy: -90.627902 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 7.599 (S_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: 274 Temperature: 0.950000 Total energy: -259.946232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.946232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.415952 (E_RNA) where: Base-Base interactions energy: -173.380 where: short stacking energy: -74.506 Base-Backbone interact. energy: -0.201 local terms energy: -92.835238 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -234.157446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.157446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.860877 (E_RNA) where: Base-Base interactions energy: -153.532 where: short stacking energy: -87.418 Base-Backbone interact. energy: 0.313 local terms energy: -86.641334 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 5.703 (S_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: 274 Temperature: 1.050000 Total energy: -223.867032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.867032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.583834 (E_RNA) where: Base-Base interactions energy: -137.841 where: short stacking energy: -71.995 Base-Backbone interact. energy: -0.478 local terms energy: -92.264570 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -197.467506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.467506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.620291 (E_RNA) where: Base-Base interactions energy: -131.824 where: short stacking energy: -57.291 Base-Backbone interact. energy: -1.151 local terms energy: -68.645682 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 4.153 (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: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -190.026611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.026611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.723052 (E_RNA) where: Base-Base interactions energy: -119.765 where: short stacking energy: -58.756 Base-Backbone interact. energy: -0.063 local terms energy: -70.894474 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -138.492111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.492111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.076065 (E_RNA) where: Base-Base interactions energy: -67.098 where: short stacking energy: -46.989 Base-Backbone interact. energy: -0.085 local terms energy: -77.893736 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -173.400469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.400469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.779371 (E_RNA) where: Base-Base interactions energy: -102.552 where: short stacking energy: -62.822 Base-Backbone interact. energy: -0.287 local terms energy: -71.940507 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -12.720 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -120.187035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.187035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.162019 (E_RNA) where: Base-Base interactions energy: -53.400 where: short stacking energy: -33.375 Base-Backbone interact. energy: -0.407 local terms energy: -69.354584 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 2.975 (S_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: 274 Temperature: 1.350000 Total energy: -96.430475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.430475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.654749 (E_RNA) where: Base-Base interactions energy: -47.653 where: short stacking energy: -34.753 Base-Backbone interact. energy: -0.115 local terms energy: -50.886979 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -9.748 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -6.130 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: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -261.168485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.168485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.225964 (E_RNA) where: Base-Base interactions energy: -173.850 where: short stacking energy: -79.703 Base-Backbone interact. energy: -0.538 local terms energy: -92.837694 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -266.945414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.945414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.204884 (E_RNA) where: Base-Base interactions energy: -182.959 where: short stacking energy: -75.807 Base-Backbone interact. energy: -0.547 local terms energy: -89.698365 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 6.259 (S_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: 275 Temperature: 1.000000 Total energy: -227.302388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.302388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.348687 (E_RNA) where: Base-Base interactions energy: -139.288 where: short stacking energy: -79.672 Base-Backbone interact. energy: -0.156 local terms energy: -90.904820 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 3.046 (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: 275 Temperature: 1.050000 Total energy: -200.528415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.528415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.353499 (E_RNA) where: Base-Base interactions energy: -130.115 where: short stacking energy: -45.933 Base-Backbone interact. energy: -0.490 local terms energy: -72.748153 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -5.839 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: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -229.739703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.739703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.616726 (E_RNA) where: Base-Base interactions energy: -150.941 where: short stacking energy: -74.928 Base-Backbone interact. energy: -0.252 local terms energy: -85.424301 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -18.037 Dist. restrs. and SS energy: 6.877 (S_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: 275 Temperature: 1.150000 Total energy: -187.946992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.946992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.105705 (E_RNA) where: Base-Base interactions energy: -110.975 where: short stacking energy: -61.022 Base-Backbone interact. energy: -0.038 local terms energy: -79.091752 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -13.053 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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -135.115755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.115755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.983525 (E_RNA) where: Base-Base interactions energy: -68.858 where: short stacking energy: -53.134 Base-Backbone interact. energy: -0.167 local terms energy: -68.958914 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -138.657597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.657597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.838886 (E_RNA) where: Base-Base interactions energy: -89.604 where: short stacking energy: -54.850 Base-Backbone interact. energy: -0.241 local terms energy: -53.994123 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -5.597 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 5.181 (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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -136.664218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.664218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.086254 (E_RNA) where: Base-Base interactions energy: -70.008 where: short stacking energy: -44.331 Base-Backbone interact. energy: -0.289 local terms energy: -69.789697 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -130.675141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.675141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.835242 (E_RNA) where: Base-Base interactions energy: -65.730 where: short stacking energy: -46.618 Base-Backbone interact. energy: -0.267 local terms energy: -69.838691 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -272.936583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.936583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.728398 (E_RNA) where: Base-Base interactions energy: -187.803 where: short stacking energy: -80.252 Base-Backbone interact. energy: -0.953 local terms energy: -91.972592 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -261.543156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.543156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.053403 (E_RNA) where: Base-Base interactions energy: -185.882 where: short stacking energy: -83.060 Base-Backbone interact. energy: -0.460 local terms energy: -81.711597 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -237.975881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.975881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.378901 (E_RNA) where: Base-Base interactions energy: -149.180 where: short stacking energy: -82.482 Base-Backbone interact. energy: -0.060 local terms energy: -94.138517 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -203.383103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.383103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.736882 (E_RNA) where: Base-Base interactions energy: -129.596 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.147 local terms energy: -77.994178 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -212.076108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.076108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.741626 (E_RNA) where: Base-Base interactions energy: -137.689 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.153 local terms energy: -78.899655 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 4.666 (S_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: 276 Temperature: 1.150000 Total energy: -192.850675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.850675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.398842 (E_RNA) where: Base-Base interactions energy: -110.991 where: short stacking energy: -71.494 Base-Backbone interact. energy: -0.750 local terms energy: -85.658090 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -168.148709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.148709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.114862 (E_RNA) where: Base-Base interactions energy: -91.358 where: short stacking energy: -51.532 Base-Backbone interact. energy: -0.114 local terms energy: -77.643256 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -113.139278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.139278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.373136 (E_RNA) where: Base-Base interactions energy: -58.894 where: short stacking energy: -42.813 Base-Backbone interact. energy: 0.065 local terms energy: -57.543941 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -113.903389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.903389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.259777 (E_RNA) where: Base-Base interactions energy: -55.813 where: short stacking energy: -37.766 Base-Backbone interact. energy: -0.338 local terms energy: -63.109065 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 5.356 (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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -126.933109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.933109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.040449 (E_RNA) where: Base-Base interactions energy: -66.471 where: short stacking energy: -46.288 Base-Backbone interact. energy: -0.467 local terms energy: -61.102383 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -7.447 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -276.447564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.447564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.892381 (E_RNA) where: Base-Base interactions energy: -190.930 where: short stacking energy: -87.103 Base-Backbone interact. energy: -0.937 local terms energy: -91.025199 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 6.445 (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: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -263.091244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.091244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.157917 (E_RNA) where: Base-Base interactions energy: -175.006 where: short stacking energy: -82.076 Base-Backbone interact. energy: -0.273 local terms energy: -94.879088 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -223.350643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.350643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.934490 (E_RNA) where: Base-Base interactions energy: -148.892 where: short stacking energy: -77.170 Base-Backbone interact. energy: -0.185 local terms energy: -78.857404 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -217.463654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.463654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.904306 (E_RNA) where: Base-Base interactions energy: -150.441 where: short stacking energy: -65.987 Base-Backbone interact. energy: 0.003 local terms energy: -73.466389 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -11.344 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -205.509128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.509128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.594765 (E_RNA) where: Base-Base interactions energy: -126.844 where: short stacking energy: -68.509 Base-Backbone interact. energy: -0.402 local terms energy: -79.348419 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -191.223583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.223583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.412034 (E_RNA) where: Base-Base interactions energy: -109.003 where: short stacking energy: -67.245 Base-Backbone interact. energy: -0.472 local terms energy: -83.937712 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -18.744 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: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -184.875878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.875878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.702436 (E_RNA) where: Base-Base interactions energy: -106.983 where: short stacking energy: -64.486 Base-Backbone interact. energy: -0.336 local terms energy: -81.383595 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -14.674 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -125.679094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.679094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.586266 (E_RNA) where: Base-Base interactions energy: -66.341 where: short stacking energy: -48.792 Base-Backbone interact. energy: -0.629 local terms energy: -63.616084 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -1.546 Dist. restrs. and SS energy: 4.907 (S_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: 277 Temperature: 1.300000 Total energy: -108.419499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.419499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.350095 (E_RNA) where: Base-Base interactions energy: -56.263 where: short stacking energy: -37.604 Base-Backbone interact. energy: -0.854 local terms energy: -58.232705 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 6.931 (S_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: 277 Temperature: 1.350000 Total energy: -132.298135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.298135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.713613 (E_RNA) where: Base-Base interactions energy: -68.499 where: short stacking energy: -37.658 Base-Backbone interact. energy: -0.538 local terms energy: -68.677077 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -285.650688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.650688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.523836 (E_RNA) where: Base-Base interactions energy: -197.338 where: short stacking energy: -84.690 Base-Backbone interact. energy: -0.452 local terms energy: -93.733446 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -265.815313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.815313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.933363 (E_RNA) where: Base-Base interactions energy: -178.473 where: short stacking energy: -90.251 Base-Backbone interact. energy: -0.989 local terms energy: -93.471609 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 7.118 (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: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -238.349911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.349911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.671786 (E_RNA) where: Base-Base interactions energy: -153.946 where: short stacking energy: -85.959 Base-Backbone interact. energy: -0.537 local terms energy: -92.188806 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -225.569218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.569218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.410717 (E_RNA) where: Base-Base interactions energy: -141.258 where: short stacking energy: -79.661 Base-Backbone interact. energy: -0.150 local terms energy: -89.002912 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 4.841 (S_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: 278 Temperature: 1.100000 Total energy: -211.626712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.626712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.876015 (E_RNA) where: Base-Base interactions energy: -138.184 where: short stacking energy: -66.264 Base-Backbone interact. energy: -0.864 local terms energy: -74.828080 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -10.099 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -184.192404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.192404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.533402 (E_RNA) where: Base-Base interactions energy: -112.683 where: short stacking energy: -63.743 Base-Backbone interact. energy: 0.625 local terms energy: -74.474789 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -12.189 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: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -160.653843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.653843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.861473 (E_RNA) where: Base-Base interactions energy: -90.225 where: short stacking energy: -52.619 Base-Backbone interact. energy: 1.019 local terms energy: -78.655759 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -155.974653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.974653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.959612 (E_RNA) where: Base-Base interactions energy: -97.831 where: short stacking energy: -46.145 Base-Backbone interact. energy: -0.817 local terms energy: -62.311563 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 4.985 (S_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: 278 Temperature: 1.300000 Total energy: -135.098639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.098639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.064707 (E_RNA) where: Base-Base interactions energy: -82.714 where: short stacking energy: -40.982 Base-Backbone interact. energy: 0.046 local terms energy: -59.396169 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -0.459 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 6.966 (S_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: 278 Temperature: 1.350000 Total energy: -102.377777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.377777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.584006 (E_RNA) where: Base-Base interactions energy: -47.631 where: short stacking energy: -37.708 Base-Backbone interact. energy: 0.642 local terms energy: -59.594096 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -263.350083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.350083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.668959 (E_RNA) where: Base-Base interactions energy: -179.713 where: short stacking energy: -88.908 Base-Backbone interact. energy: -0.097 local terms energy: -88.858555 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -261.373981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.373981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.691659 (E_RNA) where: Base-Base interactions energy: -167.900 where: short stacking energy: -86.797 Base-Backbone interact. energy: -0.051 local terms energy: -98.740600 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -254.555015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.555015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.126588 (E_RNA) where: Base-Base interactions energy: -174.729 where: short stacking energy: -74.174 Base-Backbone interact. energy: -0.625 local terms energy: -85.772605 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 6.572 (S_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: 279 Temperature: 1.050000 Total energy: -215.583499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.583499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.545650 (E_RNA) where: Base-Base interactions energy: -132.841 where: short stacking energy: -67.345 Base-Backbone interact. energy: -0.197 local terms energy: -84.508004 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -16.866 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: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -228.908028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.908028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.602583 (E_RNA) where: Base-Base interactions energy: -146.544 where: short stacking energy: -80.574 Base-Backbone interact. energy: -0.014 local terms energy: -92.044848 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 9.695 (S_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: -179.030763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.030763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.847904 (E_RNA) where: Base-Base interactions energy: -111.232 where: short stacking energy: -65.120 Base-Backbone interact. energy: -0.269 local terms energy: -69.346442 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -187.717721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.717721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.609887 (E_RNA) where: Base-Base interactions energy: -120.098 where: short stacking energy: -72.007 Base-Backbone interact. energy: -0.192 local terms energy: -71.319405 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -154.782866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.782866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.594398 (E_RNA) where: Base-Base interactions energy: -91.441 where: short stacking energy: -60.680 Base-Backbone interact. energy: -0.097 local terms energy: -68.056275 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -13.904 Dist. restrs. and SS energy: 4.812 (S_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: 279 Temperature: 1.300000 Total energy: -116.655136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.655136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.066245 (E_RNA) where: Base-Base interactions energy: -50.196 where: short stacking energy: -34.877 Base-Backbone interact. energy: -0.209 local terms energy: -68.661078 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -5.252 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -112.064255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.064255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.974243 (E_RNA) where: Base-Base interactions energy: -58.975 where: short stacking energy: -36.218 Base-Backbone interact. energy: -0.389 local terms energy: -62.610947 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -7.118 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -5.684 Dist. restrs. and SS energy: 9.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -266.826920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.826920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.072167 (E_RNA) where: Base-Base interactions energy: -161.391 where: short stacking energy: -87.565 Base-Backbone interact. energy: -0.167 local terms energy: -110.514719 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -250.252843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.252843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.220397 (E_RNA) where: Base-Base interactions energy: -164.713 where: short stacking energy: -81.109 Base-Backbone interact. energy: -0.293 local terms energy: -89.214551 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 3.968 (S_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: 280 Temperature: 1.000000 Total energy: -239.382594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.382594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.259242 (E_RNA) where: Base-Base interactions energy: -146.308 where: short stacking energy: -88.259 Base-Backbone interact. energy: -0.574 local terms energy: -94.377951 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 1.877 (S_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: 280 Temperature: 1.050000 Total energy: -259.081761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.081761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.304922 (E_RNA) where: Base-Base interactions energy: -173.292 where: short stacking energy: -75.962 Base-Backbone interact. energy: -0.427 local terms energy: -91.585873 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 6.223 (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: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -205.872921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.872921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.917199 (E_RNA) where: Base-Base interactions energy: -133.614 where: short stacking energy: -62.349 Base-Backbone interact. energy: -0.350 local terms energy: -75.952851 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 4.044 (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: 280 Temperature: 1.150000 Total energy: -198.253670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.253670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.429538 (E_RNA) where: Base-Base interactions energy: -142.289 where: short stacking energy: -75.316 Base-Backbone interact. energy: 1.118 local terms energy: -61.258292 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -181.479900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.479900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.300577 (E_RNA) where: Base-Base interactions energy: -104.548 where: short stacking energy: -49.185 Base-Backbone interact. energy: 0.010 local terms energy: -81.761839 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -9.752 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. 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: -131.597968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.597968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.433431 (E_RNA) where: Base-Base interactions energy: -62.691 where: short stacking energy: -51.745 Base-Backbone interact. energy: -0.281 local terms energy: -73.460702 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -12.483 Dist. restrs. and SS energy: 4.835 (S_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: 280 Temperature: 1.300000 Total energy: -122.539111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.539111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.980381 (E_RNA) where: Base-Base interactions energy: -52.651 where: short stacking energy: -42.524 Base-Backbone interact. energy: -0.022 local terms energy: -70.308010 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -96.169284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.169284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.774127 (E_RNA) where: Base-Base interactions energy: -43.206 where: short stacking energy: -35.937 Base-Backbone interact. energy: -0.165 local terms energy: -55.402596 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -2.304 tors. eta vs tors. theta energy: -0.957 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -255.873527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.873527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.964952 (E_RNA) where: Base-Base interactions energy: -172.388 where: short stacking energy: -86.080 Base-Backbone interact. energy: -1.484 local terms energy: -91.093343 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 9.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -265.917686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.917686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.205404 (E_RNA) where: Base-Base interactions energy: -180.472 where: short stacking energy: -83.276 Base-Backbone interact. energy: -0.441 local terms energy: -91.293081 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 6.288 (S_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: 281 Temperature: 1.000000 Total energy: -210.610656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.610656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.888797 (E_RNA) where: Base-Base interactions energy: -127.314 where: short stacking energy: -77.621 Base-Backbone interact. energy: -0.249 local terms energy: -87.326219 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 4.278 (S_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: 281 Temperature: 1.050000 Total energy: -238.980773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.980773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.402515 (E_RNA) where: Base-Base interactions energy: -163.702 where: short stacking energy: -80.908 Base-Backbone interact. energy: 0.142 local terms energy: -83.842077 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -212.317526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.317526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.417859 (E_RNA) where: Base-Base interactions energy: -136.252 where: short stacking energy: -73.188 Base-Backbone interact. energy: -0.069 local terms energy: -82.096891 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -190.444573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.444573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.296731 (E_RNA) where: Base-Base interactions energy: -120.516 where: short stacking energy: -52.396 Base-Backbone interact. energy: -0.266 local terms energy: -74.515454 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 4.852 (S_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: 281 Temperature: 1.200000 Total energy: -185.491870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.491870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.487304 (E_RNA) where: Base-Base interactions energy: -114.232 where: short stacking energy: -63.694 Base-Backbone interact. energy: 1.055 local terms energy: -75.310407 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -144.606290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.606290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.512706 (E_RNA) where: Base-Base interactions energy: -72.892 where: short stacking energy: -48.987 Base-Backbone interact. energy: -0.725 local terms energy: -72.895525 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -9.768 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: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -109.393979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.393979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.373402 (E_RNA) where: Base-Base interactions energy: -46.857 where: short stacking energy: -32.387 Base-Backbone interact. energy: -0.182 local terms energy: -67.334366 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -117.876464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.876464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.543973 (E_RNA) where: Base-Base interactions energy: -58.341 where: short stacking energy: -45.639 Base-Backbone interact. energy: 0.724 local terms energy: -61.927532 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -10.799 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: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -269.416156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.416156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.757776 (E_RNA) where: Base-Base interactions energy: -183.315 where: short stacking energy: -83.879 Base-Backbone interact. energy: -0.429 local terms energy: -92.014119 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -255.508966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.508966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.338567 (E_RNA) where: Base-Base interactions energy: -181.478 where: short stacking energy: -76.609 Base-Backbone interact. energy: -1.521 local terms energy: -78.339242 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -258.299758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.299758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.296449 (E_RNA) where: Base-Base interactions energy: -180.535 where: short stacking energy: -78.345 Base-Backbone interact. energy: -0.171 local terms energy: -83.590673 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -219.991852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.991852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.939967 (E_RNA) where: Base-Base interactions energy: -134.781 where: short stacking energy: -70.710 Base-Backbone interact. energy: -0.083 local terms energy: -89.075240 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -205.679806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.679806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.179943 (E_RNA) where: Base-Base interactions energy: -131.947 where: short stacking energy: -75.814 Base-Backbone interact. energy: -0.498 local terms energy: -81.735014 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 8.500 (S_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: -203.589346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.589346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.976061 (E_RNA) where: Base-Base interactions energy: -120.688 where: short stacking energy: -61.138 Base-Backbone interact. energy: -1.008 local terms energy: -87.279837 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -203.755164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.755164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.737435 (E_RNA) where: Base-Base interactions energy: -126.683 where: short stacking energy: -71.311 Base-Backbone interact. energy: -0.097 local terms energy: -78.957357 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -189.432645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.432645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.441650 (E_RNA) where: Base-Base interactions energy: -117.666 where: short stacking energy: -70.865 Base-Backbone interact. energy: -0.302 local terms energy: -75.474488 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -130.652735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.652735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.559539 (E_RNA) where: Base-Base interactions energy: -71.808 where: short stacking energy: -50.540 Base-Backbone interact. energy: -0.694 local terms energy: -63.057578 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -10.345 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. 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: -97.235792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.235792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.236902 (E_RNA) where: Base-Base interactions energy: -42.678 where: short stacking energy: -27.318 Base-Backbone interact. energy: -0.589 local terms energy: -56.969192 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -10.217 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: 3.178 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -276.513950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.513950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.771076 (E_RNA) where: Base-Base interactions energy: -187.199 where: short stacking energy: -82.101 Base-Backbone interact. energy: 0.434 local terms energy: -95.006406 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -262.383094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.383094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.438099 (E_RNA) where: Base-Base interactions energy: -174.411 where: short stacking energy: -73.652 Base-Backbone interact. energy: -1.201 local terms energy: -92.826170 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 6.055 (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: 283 Temperature: 1.000000 Total energy: -248.240988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.240988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.196636 (E_RNA) where: Base-Base interactions energy: -172.790 where: short stacking energy: -78.259 Base-Backbone interact. energy: -0.591 local terms energy: -79.815971 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 4.956 (S_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: 283 Temperature: 1.050000 Total energy: -229.228337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.228337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.974300 (E_RNA) where: Base-Base interactions energy: -139.549 where: short stacking energy: -87.867 Base-Backbone interact. energy: 1.187 local terms energy: -93.612909 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -22.147 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: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -213.950585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.950585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.697586 (E_RNA) where: Base-Base interactions energy: -130.531 where: short stacking energy: -70.533 Base-Backbone interact. energy: -0.013 local terms energy: -89.153200 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 5.747 (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: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -173.603296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.603296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.679008 (E_RNA) where: Base-Base interactions energy: -101.737 where: short stacking energy: -50.319 Base-Backbone interact. energy: -0.176 local terms energy: -72.766700 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 1.076 (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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -178.355389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.355389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.714994 (E_RNA) where: Base-Base interactions energy: -119.638 where: short stacking energy: -51.108 Base-Backbone interact. energy: -0.546 local terms energy: -62.530749 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -2.531 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 4.360 (S_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: 283 Temperature: 1.250000 Total energy: -199.269297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.269297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.536418 (E_RNA) where: Base-Base interactions energy: -130.241 where: short stacking energy: -64.068 Base-Backbone interact. energy: -0.996 local terms energy: -74.299140 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 6.267 (S_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: 283 Temperature: 1.300000 Total energy: -161.968645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.968645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.739389 (E_RNA) where: Base-Base interactions energy: -101.780 where: short stacking energy: -42.496 Base-Backbone interact. energy: -0.209 local terms energy: -65.750247 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. 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: -100.730410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.730410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.667490 (E_RNA) where: Base-Base interactions energy: -50.165 where: short stacking energy: -42.194 Base-Backbone interact. energy: -0.309 local terms energy: -59.193388 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -12.134 Dist. restrs. and SS energy: 8.937 (S_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: 284 Temperature: 0.900000 Total energy: -263.398965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.398965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.228100 (E_RNA) where: Base-Base interactions energy: -183.887 where: short stacking energy: -81.834 Base-Backbone interact. energy: -0.717 local terms energy: -85.624497 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -13.863 Dist. restrs. and SS energy: 6.829 (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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -263.669643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.669643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.522876 (E_RNA) where: Base-Base interactions energy: -182.760 where: short stacking energy: -77.097 Base-Backbone interact. energy: -1.414 local terms energy: -86.348436 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -262.020192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.020192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.087439 (E_RNA) where: Base-Base interactions energy: -178.083 where: short stacking energy: -70.618 Base-Backbone interact. energy: -0.106 local terms energy: -89.898397 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -224.844606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.844606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.890901 (E_RNA) where: Base-Base interactions energy: -129.363 where: short stacking energy: -74.750 Base-Backbone interact. energy: -0.063 local terms energy: -98.464860 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -193.902659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.902659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.981330 (E_RNA) where: Base-Base interactions energy: -116.146 where: short stacking energy: -66.591 Base-Backbone interact. energy: -0.188 local terms energy: -81.647777 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 4.079 (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: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -224.899810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.899810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.267950 (E_RNA) where: Base-Base interactions energy: -138.618 where: short stacking energy: -76.806 Base-Backbone interact. energy: -0.842 local terms energy: -90.808331 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 5.368 (S_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: 284 Temperature: 1.200000 Total energy: -201.770054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.770054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.280525 (E_RNA) where: Base-Base interactions energy: -136.132 where: short stacking energy: -71.807 Base-Backbone interact. energy: 0.543 local terms energy: -72.691473 where: bonds (distance) C4'-P energy: -9.401 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 6.510 (S_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: -171.994702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.994702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.272462 (E_RNA) where: Base-Base interactions energy: -119.219 where: short stacking energy: -52.781 Base-Backbone interact. energy: -0.243 local terms energy: -60.810640 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -105.388093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.388093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.247904 (E_RNA) where: Base-Base interactions energy: -49.285 where: short stacking energy: -36.096 Base-Backbone interact. energy: -1.369 local terms energy: -59.594119 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 4.860 (S_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: 284 Temperature: 1.350000 Total energy: -109.930045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.930045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.611225 (E_RNA) where: Base-Base interactions energy: -51.703 where: short stacking energy: -35.040 Base-Backbone interact. energy: -0.183 local terms energy: -61.725661 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 3.681 (S_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: 285 Temperature: 0.900000 Total energy: -282.512354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.512354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.205333 (E_RNA) where: Base-Base interactions energy: -197.092 where: short stacking energy: -90.844 Base-Backbone interact. energy: -0.413 local terms energy: -92.700109 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -249.073954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.073954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.581880 (E_RNA) where: Base-Base interactions energy: -156.254 where: short stacking energy: -83.892 Base-Backbone interact. energy: -0.470 local terms energy: -97.857788 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 5.508 (S_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: 285 Temperature: 1.000000 Total energy: -267.610350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.610350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.700726 (E_RNA) where: Base-Base interactions energy: -186.705 where: short stacking energy: -79.579 Base-Backbone interact. energy: -0.808 local terms energy: -86.187628 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 6.090 (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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -223.644607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.644607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.659119 (E_RNA) where: Base-Base interactions energy: -145.773 where: short stacking energy: -73.719 Base-Backbone interact. energy: 3.886 local terms energy: -82.771478 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -181.675165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.675165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.955312 (E_RNA) where: Base-Base interactions energy: -108.950 where: short stacking energy: -56.676 Base-Backbone interact. energy: -0.581 local terms energy: -77.423547 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 5.280 (S_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: 285 Temperature: 1.150000 Total energy: -202.962015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.962015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.356859 (E_RNA) where: Base-Base interactions energy: -128.378 where: short stacking energy: -58.156 Base-Backbone interact. energy: -0.567 local terms energy: -78.411805 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 4.395 (S_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: 285 Temperature: 1.200000 Total energy: -182.103479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.103479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.040992 (E_RNA) where: Base-Base interactions energy: -108.058 where: short stacking energy: -58.465 Base-Backbone interact. energy: -0.098 local terms energy: -78.884773 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 4.938 (S_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: 285 Temperature: 1.250000 Total energy: -167.662546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.662546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.093063 (E_RNA) where: Base-Base interactions energy: -112.299 where: short stacking energy: -40.002 Base-Backbone interact. energy: 0.669 local terms energy: -59.463895 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -111.316863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.316863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.448944 (E_RNA) where: Base-Base interactions energy: -53.792 where: short stacking energy: -40.411 Base-Backbone interact. energy: -0.030 local terms energy: -60.626023 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 3.132 (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: 285 Temperature: 1.350000 Total energy: -98.864354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.864354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.236711 (E_RNA) where: Base-Base interactions energy: -48.585 where: short stacking energy: -27.962 Base-Backbone interact. energy: -0.228 local terms energy: -55.423083 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -10.125 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -263.670292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.670292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.795750 (E_RNA) where: Base-Base interactions energy: -168.798 where: short stacking energy: -93.221 Base-Backbone interact. energy: -0.694 local terms energy: -100.303120 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -277.903173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.903173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.599326 (E_RNA) where: Base-Base interactions energy: -187.719 where: short stacking energy: -86.004 Base-Backbone interact. energy: -0.343 local terms energy: -96.537510 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -265.733834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.733834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.430381 (E_RNA) where: Base-Base interactions energy: -182.613 where: short stacking energy: -84.205 Base-Backbone interact. energy: -0.523 local terms energy: -90.294963 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 7.697 (S_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: 286 Temperature: 1.050000 Total energy: -249.078764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.078764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.560256 (E_RNA) where: Base-Base interactions energy: -165.548 where: short stacking energy: -87.431 Base-Backbone interact. energy: -0.085 local terms energy: -85.927142 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -19.966 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -207.391380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.391380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.371263 (E_RNA) where: Base-Base interactions energy: -131.357 where: short stacking energy: -69.128 Base-Backbone interact. energy: -0.722 local terms energy: -81.291771 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -179.180017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.180017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.435725 (E_RNA) where: Base-Base interactions energy: -100.742 where: short stacking energy: -52.820 Base-Backbone interact. energy: -0.083 local terms energy: -80.610484 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -7.728 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: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -177.371634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.371634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.730492 (E_RNA) where: Base-Base interactions energy: -109.351 where: short stacking energy: -48.516 Base-Backbone interact. energy: -0.243 local terms energy: -75.136450 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 7.359 (S_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: 286 Temperature: 1.250000 Total energy: -177.439635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.439635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.133304 (E_RNA) where: Base-Base interactions energy: -108.091 where: short stacking energy: -50.535 Base-Backbone interact. energy: -0.624 local terms energy: -71.417571 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -7.845 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: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -125.422738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.422738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.275085 (E_RNA) where: Base-Base interactions energy: -56.306 where: short stacking energy: -36.709 Base-Backbone interact. energy: -0.414 local terms energy: -70.555058 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -6.703 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: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -96.901838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.901838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.713903 (E_RNA) where: Base-Base interactions energy: -37.372 where: short stacking energy: -26.082 Base-Backbone interact. energy: -0.072 local terms energy: -61.269777 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: 0.260 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -260.484260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.484260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.960407 (E_RNA) where: Base-Base interactions energy: -163.127 where: short stacking energy: -96.852 Base-Backbone interact. energy: -0.095 local terms energy: -102.738742 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 5.476 (S_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: 287 Temperature: 0.950000 Total energy: -273.787880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.787880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.167068 (E_RNA) where: Base-Base interactions energy: -188.927 where: short stacking energy: -82.338 Base-Backbone interact. energy: -1.176 local terms energy: -92.064077 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -262.620573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.620573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.360337 (E_RNA) where: Base-Base interactions energy: -179.805 where: short stacking energy: -87.166 Base-Backbone interact. energy: -0.750 local terms energy: -88.805149 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 6.740 (S_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: 287 Temperature: 1.050000 Total energy: -228.233336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.233336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.675687 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -79.909 Base-Backbone interact. energy: -0.137 local terms energy: -82.774028 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -218.797185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.797185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.561049 (E_RNA) where: Base-Base interactions energy: -138.044 where: short stacking energy: -78.526 Base-Backbone interact. energy: -0.946 local terms energy: -86.571542 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 6.764 (S_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: 287 Temperature: 1.150000 Total energy: -195.862784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.862784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.660387 (E_RNA) where: Base-Base interactions energy: -130.761 where: short stacking energy: -65.786 Base-Backbone interact. energy: 1.490 local terms energy: -75.388723 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -140.944787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.944787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.836169 (E_RNA) where: Base-Base interactions energy: -75.434 where: short stacking energy: -45.894 Base-Backbone interact. energy: 0.547 local terms energy: -66.948804 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -147.701333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.701333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.051631 (E_RNA) where: Base-Base interactions energy: -80.478 where: short stacking energy: -52.266 Base-Backbone interact. energy: -0.221 local terms energy: -70.352959 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: 3.350 (S_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: 287 Temperature: 1.300000 Total energy: -162.548045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.548045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.052034 (E_RNA) where: Base-Base interactions energy: -105.939 where: short stacking energy: -56.591 Base-Backbone interact. energy: -0.191 local terms energy: -58.921416 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -5.277 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -90.540158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.540158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.219278 (E_RNA) where: Base-Base interactions energy: -34.289 where: short stacking energy: -28.439 Base-Backbone interact. energy: 1.024 local terms energy: -58.955056 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: 0.752 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -273.727314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.727314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.816416 (E_RNA) where: Base-Base interactions energy: -178.720 where: short stacking energy: -101.247 Base-Backbone interact. energy: -0.857 local terms energy: -101.238900 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 7.089 (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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -275.767802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.767802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.365388 (E_RNA) where: Base-Base interactions energy: -200.326 where: short stacking energy: -89.911 Base-Backbone interact. energy: -0.602 local terms energy: -81.437829 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -237.597845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.597845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.560773 (E_RNA) where: Base-Base interactions energy: -147.913 where: short stacking energy: -87.583 Base-Backbone interact. energy: 0.684 local terms energy: -95.331949 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 4.963 (S_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: 288 Temperature: 1.050000 Total energy: -264.267405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.267405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.941195 (E_RNA) where: Base-Base interactions energy: -185.087 where: short stacking energy: -86.231 Base-Backbone interact. energy: 0.021 local terms energy: -86.874749 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 7.674 (S_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: 288 Temperature: 1.100000 Total energy: -220.780454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.780454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.816712 (E_RNA) where: Base-Base interactions energy: -145.733 where: short stacking energy: -74.052 Base-Backbone interact. energy: -0.132 local terms energy: -78.951273 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -192.675475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.675475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.635303 (E_RNA) where: Base-Base interactions energy: -121.163 where: short stacking energy: -61.429 Base-Backbone interact. energy: -0.739 local terms energy: -78.733248 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -165.600396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.600396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.444383 (E_RNA) where: Base-Base interactions energy: -101.361 where: short stacking energy: -59.088 Base-Backbone interact. energy: -0.232 local terms energy: -69.851965 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 5.844 (S_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: 288 Temperature: 1.250000 Total energy: -137.038172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.038172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.742887 (E_RNA) where: Base-Base interactions energy: -70.365 where: short stacking energy: -45.514 Base-Backbone interact. energy: -0.153 local terms energy: -72.224758 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 5.705 (S_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: 288 Temperature: 1.300000 Total energy: -179.321020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.321020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.458061 (E_RNA) where: Base-Base interactions energy: -113.937 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.686 local terms energy: -67.834845 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -112.634772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.634772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.033136 (E_RNA) where: Base-Base interactions energy: -58.196 where: short stacking energy: -37.555 Base-Backbone interact. energy: -0.552 local terms energy: -55.285402 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -5.680 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -259.800783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.800783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.155288 (E_RNA) where: Base-Base interactions energy: -164.927 where: short stacking energy: -91.544 Base-Backbone interact. energy: -1.114 local terms energy: -99.114633 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 5.355 (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: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -269.356064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.356064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.264384 (E_RNA) where: Base-Base interactions energy: -189.237 where: short stacking energy: -74.304 Base-Backbone interact. energy: -0.177 local terms energy: -87.849834 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -231.614344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.614344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.378437 (E_RNA) where: Base-Base interactions energy: -146.750 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.025 local terms energy: -87.604050 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -262.467852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.467852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.067195 (E_RNA) where: Base-Base interactions energy: -181.375 where: short stacking energy: -82.897 Base-Backbone interact. energy: -2.629 local terms energy: -84.063381 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -204.851569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.851569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.466661 (E_RNA) where: Base-Base interactions energy: -138.635 where: short stacking energy: -55.785 Base-Backbone interact. energy: -0.207 local terms energy: -70.624476 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -192.377426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.377426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.096938 (E_RNA) where: Base-Base interactions energy: -116.623 where: short stacking energy: -56.941 Base-Backbone interact. energy: -1.184 local terms energy: -79.289727 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 4.720 (S_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: -147.558193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.558193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.059155 (E_RNA) where: Base-Base interactions energy: -73.841 where: short stacking energy: -53.917 Base-Backbone interact. energy: -0.306 local terms energy: -75.913086 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -186.343090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.343090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.830867 (E_RNA) where: Base-Base interactions energy: -114.860 where: short stacking energy: -58.069 Base-Backbone interact. energy: 0.237 local terms energy: -77.208070 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -119.572093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.572093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.052198 (E_RNA) where: Base-Base interactions energy: -58.271 where: short stacking energy: -38.633 Base-Backbone interact. energy: 0.949 local terms energy: -63.730490 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -123.255881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.255881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.226011 (E_RNA) where: Base-Base interactions energy: -54.422 where: short stacking energy: -36.595 Base-Backbone interact. energy: -0.578 local terms energy: -71.225479 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -279.648265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.648265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.348328 (E_RNA) where: Base-Base interactions energy: -191.727 where: short stacking energy: -83.152 Base-Backbone interact. energy: -0.436 local terms energy: -94.185045 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -264.462483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.462483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.365039 (E_RNA) where: Base-Base interactions energy: -171.076 where: short stacking energy: -97.529 Base-Backbone interact. energy: -0.042 local terms energy: -99.246335 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. 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: -256.975647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.975647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.865335 (E_RNA) where: Base-Base interactions energy: -177.576 where: short stacking energy: -81.460 Base-Backbone interact. energy: -0.842 local terms energy: -84.447435 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 5.890 (S_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: 290 Temperature: 1.050000 Total energy: -198.247055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.247055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.635193 (E_RNA) where: Base-Base interactions energy: -120.428 where: short stacking energy: -68.968 Base-Backbone interact. energy: -0.121 local terms energy: -79.086024 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -214.197985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.197985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.498804 (E_RNA) where: Base-Base interactions energy: -131.119 where: short stacking energy: -68.318 Base-Backbone interact. energy: -0.315 local terms energy: -88.064025 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 5.301 (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: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -183.543702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.543702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.483758 (E_RNA) where: Base-Base interactions energy: -118.388 where: short stacking energy: -55.236 Base-Backbone interact. energy: -0.304 local terms energy: -65.791494 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -184.175665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.175665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.311308 (E_RNA) where: Base-Base interactions energy: -106.337 where: short stacking energy: -63.209 Base-Backbone interact. energy: 0.299 local terms energy: -80.273359 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -17.655 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: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -136.752417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.752417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.834442 (E_RNA) where: Base-Base interactions energy: -77.979 where: short stacking energy: -61.340 Base-Backbone interact. energy: -0.386 local terms energy: -62.469329 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -12.936 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -119.555683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.555683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.427012 (E_RNA) where: Base-Base interactions energy: -62.619 where: short stacking energy: -46.403 Base-Backbone interact. energy: -0.257 local terms energy: -59.550389 where: bonds (distance) C4'-P energy: -4.212 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 2.871 (S_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: 290 Temperature: 1.350000 Total energy: -127.235797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.235797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.524117 (E_RNA) where: Base-Base interactions energy: -64.700 where: short stacking energy: -43.616 Base-Backbone interact. energy: 1.804 local terms energy: -65.628326 where: bonds (distance) C4'-P energy: -10.305 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -7.941 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -265.933945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.933945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.802756 (E_RNA) where: Base-Base interactions energy: -183.226 where: short stacking energy: -78.078 Base-Backbone interact. energy: -0.592 local terms energy: -88.984815 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 6.869 (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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -256.366059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.366059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.193359 (E_RNA) where: Base-Base interactions energy: -172.917 where: short stacking energy: -83.316 Base-Backbone interact. energy: -0.252 local terms energy: -89.024312 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -261.338111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.338111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.407814 (E_RNA) where: Base-Base interactions energy: -168.290 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.043 local terms energy: -104.074964 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 11.070 (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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -224.729488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.729488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.328531 (E_RNA) where: Base-Base interactions energy: -144.784 where: short stacking energy: -76.140 Base-Backbone interact. energy: -0.426 local terms energy: -89.118440 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -215.151953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.151953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.734337 (E_RNA) where: Base-Base interactions energy: -137.972 where: short stacking energy: -75.040 Base-Backbone interact. energy: -0.081 local terms energy: -84.681429 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -203.741462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.741462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.453296 (E_RNA) where: Base-Base interactions energy: -126.772 where: short stacking energy: -56.311 Base-Backbone interact. energy: -0.038 local terms energy: -80.643093 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -173.017577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.017577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.246549 (E_RNA) where: Base-Base interactions energy: -106.638 where: short stacking energy: -60.839 Base-Backbone interact. energy: -0.387 local terms energy: -68.222245 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -9.667 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: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -133.995808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.995808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.005308 (E_RNA) where: Base-Base interactions energy: -72.910 where: short stacking energy: -46.728 Base-Backbone interact. energy: -0.260 local terms energy: -61.835164 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -125.659051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.659051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.433163 (E_RNA) where: Base-Base interactions energy: -64.595 where: short stacking energy: -47.723 Base-Backbone interact. energy: 0.961 local terms energy: -63.798647 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -96.877392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.877392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.058401 (E_RNA) where: Base-Base interactions energy: -37.402 where: short stacking energy: -35.974 Base-Backbone interact. energy: -0.120 local terms energy: -72.536362 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 13.181 (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: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -276.810278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.810278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.993193 (E_RNA) where: Base-Base interactions energy: -190.398 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.176 local terms energy: -95.419124 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -256.679099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.679099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.677390 (E_RNA) where: Base-Base interactions energy: -180.841 where: short stacking energy: -85.838 Base-Backbone interact. energy: -0.400 local terms energy: -81.437166 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -248.100456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.100456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.215480 (E_RNA) where: Base-Base interactions energy: -163.738 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.328 local terms energy: -98.149656 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 14.115 (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: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -242.577889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.577889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.534572 (E_RNA) where: Base-Base interactions energy: -156.238 where: short stacking energy: -86.103 Base-Backbone interact. energy: -0.064 local terms energy: -95.232123 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 8.957 (S_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: 292 Temperature: 1.100000 Total energy: -196.295437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.295437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.116395 (E_RNA) where: Base-Base interactions energy: -129.874 where: short stacking energy: -69.691 Base-Backbone interact. energy: -0.092 local terms energy: -71.149942 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -194.807250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.807250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.120949 (E_RNA) where: Base-Base interactions energy: -131.977 where: short stacking energy: -60.973 Base-Backbone interact. energy: -0.572 local terms energy: -66.571140 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -9.342 Dist. restrs. and SS energy: 4.314 (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: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -171.059628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.059628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.634527 (E_RNA) where: Base-Base interactions energy: -95.340 where: short stacking energy: -59.051 Base-Backbone interact. energy: 0.445 local terms energy: -79.739609 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -13.358 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -142.906114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.906114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.029869 (E_RNA) where: Base-Base interactions energy: -80.937 where: short stacking energy: -50.785 Base-Backbone interact. energy: -0.211 local terms energy: -64.881902 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -118.453736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.453736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.410326 (E_RNA) where: Base-Base interactions energy: -56.962 where: short stacking energy: -44.519 Base-Backbone interact. energy: 0.720 local terms energy: -63.167812 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -0.658 Dist. restrs. and SS energy: 0.957 (S_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: 292 Temperature: 1.350000 Total energy: -133.357418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.357418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.908636 (E_RNA) where: Base-Base interactions energy: -78.216 where: short stacking energy: -42.945 Base-Backbone interact. energy: -0.749 local terms energy: -58.943663 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -1.161 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -276.045951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.045951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.122410 (E_RNA) where: Base-Base interactions energy: -190.606 where: short stacking energy: -90.193 Base-Backbone interact. energy: -0.305 local terms energy: -91.212145 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -263.959610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.959610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.964003 (E_RNA) where: Base-Base interactions energy: -178.767 where: short stacking energy: -82.032 Base-Backbone interact. energy: -0.422 local terms energy: -91.774726 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -244.982330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.982330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.198649 (E_RNA) where: Base-Base interactions energy: -162.383 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.199 local terms energy: -88.616743 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 6.216 (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: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -236.458937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.458937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.179214 (E_RNA) where: Base-Base interactions energy: -156.392 where: short stacking energy: -80.955 Base-Backbone interact. energy: -0.065 local terms energy: -88.722273 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -210.094414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.094414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.507647 (E_RNA) where: Base-Base interactions energy: -136.004 where: short stacking energy: -59.965 Base-Backbone interact. energy: -0.882 local terms energy: -75.621793 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 2.413 (S_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: 293 Temperature: 1.150000 Total energy: -199.374520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.374520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.615540 (E_RNA) where: Base-Base interactions energy: -123.603 where: short stacking energy: -77.999 Base-Backbone interact. energy: -0.111 local terms energy: -77.902068 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -20.542 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: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -133.862305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.862305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.839430 (E_RNA) where: Base-Base interactions energy: -72.837 where: short stacking energy: -42.938 Base-Backbone interact. energy: 0.196 local terms energy: -63.198568 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -165.797050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.797050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.078170 (E_RNA) where: Base-Base interactions energy: -108.205 where: short stacking energy: -52.635 Base-Backbone interact. energy: -0.406 local terms energy: -60.466265 where: bonds (distance) C4'-P energy: -7.868 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -9.715 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -10.928 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -111.910199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.910199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.530293 (E_RNA) where: Base-Base interactions energy: -53.761 where: short stacking energy: -38.110 Base-Backbone interact. energy: -0.150 local terms energy: -60.619554 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -5.072 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -133.731398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.731398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.882144 (E_RNA) where: Base-Base interactions energy: -87.306 where: short stacking energy: -32.224 Base-Backbone interact. energy: -0.625 local terms energy: -51.950714 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 6.151 (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: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -269.470077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.470077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.295582 (E_RNA) where: Base-Base interactions energy: -186.415 where: short stacking energy: -82.725 Base-Backbone interact. energy: -0.235 local terms energy: -89.645412 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -277.912149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.912149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.507278 (E_RNA) where: Base-Base interactions energy: -195.913 where: short stacking energy: -76.596 Base-Backbone interact. energy: -0.826 local terms energy: -87.768217 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -237.577132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.577132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.641368 (E_RNA) where: Base-Base interactions energy: -149.350 where: short stacking energy: -84.672 Base-Backbone interact. energy: -0.030 local terms energy: -96.261407 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 8.064 (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: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -238.805118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.805118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.646336 (E_RNA) where: Base-Base interactions energy: -159.627 where: short stacking energy: -78.555 Base-Backbone interact. energy: -1.402 local terms energy: -84.617426 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 6.841 (S_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: 294 Temperature: 1.100000 Total energy: -194.862415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.862415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.988515 (E_RNA) where: Base-Base interactions energy: -102.100 where: short stacking energy: -54.843 Base-Backbone interact. energy: 0.435 local terms energy: -94.323012 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -187.760266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.760266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.796477 (E_RNA) where: Base-Base interactions energy: -112.404 where: short stacking energy: -52.518 Base-Backbone interact. energy: -0.053 local terms energy: -78.339180 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -14.145 Dist. restrs. and SS energy: 3.036 (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: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -153.686654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.686654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.778356 (E_RNA) where: Base-Base interactions energy: -81.085 where: short stacking energy: -60.898 Base-Backbone interact. energy: -0.155 local terms energy: -73.538528 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 1.092 (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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -117.886877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.886877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.710369 (E_RNA) where: Base-Base interactions energy: -72.581 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.118 local terms energy: -53.010631 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 7.823 (S_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: 294 Temperature: 1.300000 Total energy: -129.617987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.617987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.271151 (E_RNA) where: Base-Base interactions energy: -66.147 where: short stacking energy: -46.090 Base-Backbone interact. energy: -0.132 local terms energy: -68.991528 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 5.653 (S_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: 294 Temperature: 1.350000 Total energy: -151.241153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.241153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.363309 (E_RNA) where: Base-Base interactions energy: -96.146 where: short stacking energy: -54.120 Base-Backbone interact. energy: -0.230 local terms energy: -55.987004 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: 1.678 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -274.514878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.514878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.688014 (E_RNA) where: Base-Base interactions energy: -190.022 where: short stacking energy: -85.751 Base-Backbone interact. energy: -0.724 local terms energy: -89.941899 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -277.238081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.238081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.512933 (E_RNA) where: Base-Base interactions energy: -194.598 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.564 local terms energy: -88.350360 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -220.565415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.565415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.607731 (E_RNA) where: Base-Base interactions energy: -144.126 where: short stacking energy: -73.086 Base-Backbone interact. energy: 0.594 local terms energy: -84.076248 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -243.229767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.229767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.949868 (E_RNA) where: Base-Base interactions energy: -168.028 where: short stacking energy: -92.762 Base-Backbone interact. energy: -0.000 local terms energy: -90.921721 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 15.720 (S_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: 295 Temperature: 1.100000 Total energy: -207.619329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.619329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.321465 (E_RNA) where: Base-Base interactions energy: -123.497 where: short stacking energy: -69.873 Base-Backbone interact. energy: -0.043 local terms energy: -87.781451 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -202.355483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.355483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.975244 (E_RNA) where: Base-Base interactions energy: -129.045 where: short stacking energy: -73.349 Base-Backbone interact. energy: 2.336 local terms energy: -83.265637 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 7.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -165.376413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.376413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.408004 (E_RNA) where: Base-Base interactions energy: -97.906 where: short stacking energy: -49.362 Base-Backbone interact. energy: -0.192 local terms energy: -73.310767 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -154.936843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.936843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.663659 (E_RNA) where: Base-Base interactions energy: -85.151 where: short stacking energy: -56.248 Base-Backbone interact. energy: -0.815 local terms energy: -74.697570 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 5.727 (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: 295 Temperature: 1.300000 Total energy: -150.807276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.807276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.673027 (E_RNA) where: Base-Base interactions energy: -107.315 where: short stacking energy: -42.622 Base-Backbone interact. energy: 2.219 local terms energy: -52.577514 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 6.866 (S_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: 295 Temperature: 1.350000 Total energy: -95.410617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.410617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.885478 (E_RNA) where: Base-Base interactions energy: -35.412 where: short stacking energy: -27.978 Base-Backbone interact. energy: -0.220 local terms energy: -63.253289 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 3.475 (S_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: 296 Temperature: 0.900000 Total energy: -274.435411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.435411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.235164 (E_RNA) where: Base-Base interactions energy: -189.108 where: short stacking energy: -83.083 Base-Backbone interact. energy: -0.820 local terms energy: -90.306569 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -263.600137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.600137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.066078 (E_RNA) where: Base-Base interactions energy: -187.848 where: short stacking energy: -83.529 Base-Backbone interact. energy: -1.410 local terms energy: -81.807924 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -10.045 Dist. restrs. and SS energy: 7.466 (S_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: 296 Temperature: 1.000000 Total energy: -259.320503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.320503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.030504 (E_RNA) where: Base-Base interactions energy: -172.937 where: short stacking energy: -98.223 Base-Backbone interact. energy: 0.243 local terms energy: -98.336825 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 11.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -198.799520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.799520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.305702 (E_RNA) where: Base-Base interactions energy: -113.958 where: short stacking energy: -60.697 Base-Backbone interact. energy: -0.605 local terms energy: -87.742330 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 3.506 (S_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: 296 Temperature: 1.100000 Total energy: -220.531328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.531328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.388876 (E_RNA) where: Base-Base interactions energy: -144.537 where: short stacking energy: -65.973 Base-Backbone interact. energy: -0.448 local terms energy: -83.403980 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -212.061347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.061347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.665597 (E_RNA) where: Base-Base interactions energy: -114.960 where: short stacking energy: -62.248 Base-Backbone interact. energy: -0.150 local terms energy: -97.555345 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -172.644726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.644726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.367541 (E_RNA) where: Base-Base interactions energy: -106.773 where: short stacking energy: -59.035 Base-Backbone interact. energy: -0.595 local terms energy: -66.000033 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.723 (S_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: 296 Temperature: 1.250000 Total energy: -126.029750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.029750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.586520 (E_RNA) where: Base-Base interactions energy: -62.246 where: short stacking energy: -45.402 Base-Backbone interact. energy: 2.769 local terms energy: -68.109343 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 1.557 (S_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: 296 Temperature: 1.300000 Total energy: -120.599246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.599246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.186418 (E_RNA) where: Base-Base interactions energy: -59.762 where: short stacking energy: -35.760 Base-Backbone interact. energy: -0.615 local terms energy: -68.809131 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -104.255565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.255565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.204525 (E_RNA) where: Base-Base interactions energy: -44.943 where: short stacking energy: -30.212 Base-Backbone interact. energy: -0.445 local terms energy: -62.816134 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 3.949 (S_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: 297 Temperature: 0.900000 Total energy: -276.181703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.181703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.080185 (E_RNA) where: Base-Base interactions energy: -189.731 where: short stacking energy: -85.450 Base-Backbone interact. energy: -0.601 local terms energy: -91.747799 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -15.723 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. 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: -268.410378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.410378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.337370 (E_RNA) where: Base-Base interactions energy: -180.555 where: short stacking energy: -78.359 Base-Backbone interact. energy: -1.059 local terms energy: -92.723610 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -250.659014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.659014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.397163 (E_RNA) where: Base-Base interactions energy: -163.546 where: short stacking energy: -90.394 Base-Backbone interact. energy: 0.218 local terms energy: -93.068587 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 5.738 (S_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: 297 Temperature: 1.050000 Total energy: -224.638523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.638523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.413333 (E_RNA) where: Base-Base interactions energy: -148.806 where: short stacking energy: -68.378 Base-Backbone interact. energy: 0.241 local terms energy: -79.847937 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -205.200986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.200986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.293366 (E_RNA) where: Base-Base interactions energy: -124.845 where: short stacking energy: -58.080 Base-Backbone interact. energy: -0.324 local terms energy: -82.125294 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 2.092 (S_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: 297 Temperature: 1.150000 Total energy: -203.973300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.973300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.442670 (E_RNA) where: Base-Base interactions energy: -132.180 where: short stacking energy: -78.516 Base-Backbone interact. energy: -0.070 local terms energy: -76.193121 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 4.469 (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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -171.843059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.843059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.855443 (E_RNA) where: Base-Base interactions energy: -97.676 where: short stacking energy: -56.536 Base-Backbone interact. energy: -0.777 local terms energy: -77.402463 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -118.224383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.224383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.583749 (E_RNA) where: Base-Base interactions energy: -62.905 where: short stacking energy: -48.289 Base-Backbone interact. energy: 2.004 local terms energy: -58.682491 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -5.808 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: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -129.196001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.196001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.035293 (E_RNA) where: Base-Base interactions energy: -66.939 where: short stacking energy: -34.495 Base-Backbone interact. energy: -0.262 local terms energy: -67.834144 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -116.153677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.153677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.359296 (E_RNA) where: Base-Base interactions energy: -66.669 where: short stacking energy: -36.167 Base-Backbone interact. energy: -0.244 local terms energy: -52.446675 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: 2.156 Dist. restrs. and SS energy: 3.206 (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: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -280.487680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.487680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.979535 (E_RNA) where: Base-Base interactions energy: -196.252 where: short stacking energy: -83.297 Base-Backbone interact. energy: 0.864 local terms energy: -91.591345 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 6.492 (S_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: 298 Temperature: 0.950000 Total energy: -273.469397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.469397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.924356 (E_RNA) where: Base-Base interactions energy: -187.054 where: short stacking energy: -86.879 Base-Backbone interact. energy: -1.081 local terms energy: -91.789263 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -229.623701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.623701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.164371 (E_RNA) where: Base-Base interactions energy: -145.273 where: short stacking energy: -79.472 Base-Backbone interact. energy: -0.453 local terms energy: -87.438600 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 3.541 (S_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: 298 Temperature: 1.050000 Total energy: -231.324789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.324789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.541653 (E_RNA) where: Base-Base interactions energy: -145.666 where: short stacking energy: -80.752 Base-Backbone interact. energy: 1.830 local terms energy: -92.705552 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -197.203487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.203487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.288436 (E_RNA) where: Base-Base interactions energy: -120.344 where: short stacking energy: -65.163 Base-Backbone interact. energy: -0.081 local terms energy: -79.864197 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 3.085 (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: 298 Temperature: 1.150000 Total energy: -204.268945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.268945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.116446 (E_RNA) where: Base-Base interactions energy: -123.326 where: short stacking energy: -66.818 Base-Backbone interact. energy: -0.400 local terms energy: -87.389954 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -180.214849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.214849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.243054 (E_RNA) where: Base-Base interactions energy: -113.326 where: short stacking energy: -58.185 Base-Backbone interact. energy: -0.429 local terms energy: -68.487614 where: bonds (distance) C4'-P energy: -4.902 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -12.339 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -127.861016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.861016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.342836 (E_RNA) where: Base-Base interactions energy: -77.798 where: short stacking energy: -37.719 Base-Backbone interact. energy: -0.776 local terms energy: -50.768294 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -5.171 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -115.700111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.700111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.215774 (E_RNA) where: Base-Base interactions energy: -48.118 where: short stacking energy: -30.855 Base-Backbone interact. energy: -0.159 local terms energy: -70.938881 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: 5.298 Dist. restrs. and SS energy: 3.516 (S_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: 298 Temperature: 1.350000 Total energy: -104.839223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.839223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.352374 (E_RNA) where: Base-Base interactions energy: -46.651 where: short stacking energy: -20.956 Base-Backbone interact. energy: -0.384 local terms energy: -63.318010 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 5.513 (S_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: 299 Temperature: 0.900000 Total energy: -279.075829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.075829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.606696 (E_RNA) where: Base-Base interactions energy: -192.549 where: short stacking energy: -90.923 Base-Backbone interact. energy: -0.088 local terms energy: -92.969624 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -252.749632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.749632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.104379 (E_RNA) where: Base-Base interactions energy: -168.539 where: short stacking energy: -76.133 Base-Backbone interact. energy: -0.423 local terms energy: -90.142105 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 6.355 (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: 299 Temperature: 1.000000 Total energy: -236.909332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.909332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.059925 (E_RNA) where: Base-Base interactions energy: -147.154 where: short stacking energy: -76.237 Base-Backbone interact. energy: -0.096 local terms energy: -92.810723 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 3.151 (S_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: 299 Temperature: 1.050000 Total energy: -218.951867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.951867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.389417 (E_RNA) where: Base-Base interactions energy: -143.793 where: short stacking energy: -71.962 Base-Backbone interact. energy: -0.859 local terms energy: -84.737349 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 10.438 (S_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: 299 Temperature: 1.100000 Total energy: -197.393942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.393942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.782816 (E_RNA) where: Base-Base interactions energy: -126.715 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.516 local terms energy: -72.552346 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -9.500 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -190.766673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.766673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.655178 (E_RNA) where: Base-Base interactions energy: -122.580 where: short stacking energy: -57.922 Base-Backbone interact. energy: 0.504 local terms energy: -71.579138 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -171.296068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.296068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.016174 (E_RNA) where: Base-Base interactions energy: -95.532 where: short stacking energy: -51.266 Base-Backbone interact. energy: -0.375 local terms energy: -77.109122 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -110.488165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.488165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.650342 (E_RNA) where: Base-Base interactions energy: -60.306 where: short stacking energy: -38.976 Base-Backbone interact. energy: -0.225 local terms energy: -56.119363 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: 1.385 Dist. restrs. and SS energy: 6.162 (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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -109.021945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.021945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.665982 (E_RNA) where: Base-Base interactions energy: -43.390 where: short stacking energy: -22.349 Base-Backbone interact. energy: -2.695 local terms energy: -66.580633 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: 1.825 Dist. restrs. and SS energy: 3.644 (S_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: 299 Temperature: 1.350000 Total energy: -103.211576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.211576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.043923 (E_RNA) where: Base-Base interactions energy: -45.089 where: short stacking energy: -34.206 Base-Backbone interact. energy: -0.167 local terms energy: -63.788247 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: 5.832 (S_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: 300 Temperature: 0.900000 Total energy: -273.230243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.230243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.838389 (E_RNA) where: Base-Base interactions energy: -193.320 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.705 local terms energy: -84.813848 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -265.261486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.261486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.836075 (E_RNA) where: Base-Base interactions energy: -180.635 where: short stacking energy: -84.853 Base-Backbone interact. energy: -0.448 local terms energy: -90.753089 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 6.575 (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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -213.678346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.678346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.600320 (E_RNA) where: Base-Base interactions energy: -138.156 where: short stacking energy: -73.078 Base-Backbone interact. energy: 0.521 local terms energy: -82.965379 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 6.922 (S_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: 300 Temperature: 1.050000 Total energy: -218.865592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.865592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.178966 (E_RNA) where: Base-Base interactions energy: -136.713 where: short stacking energy: -85.683 Base-Backbone interact. energy: 0.263 local terms energy: -88.728374 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 6.313 (S_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: 300 Temperature: 1.100000 Total energy: -216.440157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.440157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.065641 (E_RNA) where: Base-Base interactions energy: -138.540 where: short stacking energy: -63.995 Base-Backbone interact. energy: 0.260 local terms energy: -80.785583 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -13.159 Dist. restrs. and SS energy: 2.625 (S_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: 300 Temperature: 1.150000 Total energy: -215.474812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.474812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.577303 (E_RNA) where: Base-Base interactions energy: -146.633 where: short stacking energy: -79.919 Base-Backbone interact. energy: 2.348 local terms energy: -77.291988 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 6.102 (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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -169.312933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.312933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.471093 (E_RNA) where: Base-Base interactions energy: -96.629 where: short stacking energy: -55.038 Base-Backbone interact. energy: -0.911 local terms energy: -76.931082 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -133.654639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.654639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.497190 (E_RNA) where: Base-Base interactions energy: -63.081 where: short stacking energy: -49.546 Base-Backbone interact. energy: -0.042 local terms energy: -72.374434 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -11.496 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: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -120.073261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.073261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.649226 (E_RNA) where: Base-Base interactions energy: -53.709 where: short stacking energy: -41.793 Base-Backbone interact. energy: -0.136 local terms energy: -67.804270 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -3.294 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -116.662112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.662112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.471013 (E_RNA) where: Base-Base interactions energy: -55.704 where: short stacking energy: -44.025 Base-Backbone interact. energy: -0.686 local terms energy: -61.081290 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.809 (S_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: 301 Temperature: 0.900000 Total energy: -263.587312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.587312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.118603 (E_RNA) where: Base-Base interactions energy: -177.817 where: short stacking energy: -78.886 Base-Backbone interact. energy: -0.515 local terms energy: -89.786870 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -262.281610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.281610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.154847 (E_RNA) where: Base-Base interactions energy: -180.310 where: short stacking energy: -82.221 Base-Backbone interact. energy: -1.062 local terms energy: -85.782830 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 4.873 (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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -225.488743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.488743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.254590 (E_RNA) where: Base-Base interactions energy: -144.422 where: short stacking energy: -75.419 Base-Backbone interact. energy: -0.512 local terms energy: -85.320083 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -208.336487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.336487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.304727 (E_RNA) where: Base-Base interactions energy: -129.105 where: short stacking energy: -67.752 Base-Backbone interact. energy: -0.012 local terms energy: -83.187501 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -237.524748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.524748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.207239 (E_RNA) where: Base-Base interactions energy: -151.643 where: short stacking energy: -76.251 Base-Backbone interact. energy: -0.579 local terms energy: -88.985066 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -213.033221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.475727 (E_RNA) where: Base-Base interactions energy: -132.816 where: short stacking energy: -67.382 Base-Backbone interact. energy: -0.203 local terms energy: -85.457053 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -172.899336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.899336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.711582 (E_RNA) where: Base-Base interactions energy: -108.004 where: short stacking energy: -54.496 Base-Backbone interact. energy: 1.131 local terms energy: -68.838758 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. 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: -112.431876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.431876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.794607 (E_RNA) where: Base-Base interactions energy: -42.876 where: short stacking energy: -26.085 Base-Backbone interact. energy: -0.628 local terms energy: -75.291146 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: 6.363 (S_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: 301 Temperature: 1.300000 Total energy: -119.693088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.693088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.888573 (E_RNA) where: Base-Base interactions energy: -65.407 where: short stacking energy: -39.498 Base-Backbone interact. energy: -0.313 local terms energy: -58.168858 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 4.195 (S_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: 301 Temperature: 1.350000 Total energy: -99.297312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.297312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.481800 (E_RNA) where: Base-Base interactions energy: -57.021 where: short stacking energy: -37.505 Base-Backbone interact. energy: -0.802 local terms energy: -47.658602 where: bonds (distance) C4'-P energy: -8.586 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -9.106 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: 0.629 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -264.419516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.419516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.687574 (E_RNA) where: Base-Base interactions energy: -181.966 where: short stacking energy: -77.607 Base-Backbone interact. energy: -1.344 local terms energy: -87.377898 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -15.165 Dist. restrs. and SS energy: 6.268 (S_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: 302 Temperature: 0.950000 Total energy: -264.555974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.555974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.022938 (E_RNA) where: Base-Base interactions energy: -176.929 where: short stacking energy: -79.008 Base-Backbone interact. energy: -0.395 local terms energy: -93.698581 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -229.298165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.298165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.283665 (E_RNA) where: Base-Base interactions energy: -152.284 where: short stacking energy: -71.298 Base-Backbone interact. energy: -0.440 local terms energy: -84.559767 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -221.083155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.083155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.594358 (E_RNA) where: Base-Base interactions energy: -136.863 where: short stacking energy: -70.306 Base-Backbone interact. energy: -0.629 local terms energy: -88.102937 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -206.975673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.975673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.693571 (E_RNA) where: Base-Base interactions energy: -127.940 where: short stacking energy: -74.854 Base-Backbone interact. energy: -0.175 local terms energy: -82.578131 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 3.718 (S_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: 302 Temperature: 1.150000 Total energy: -218.344540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.344540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.157486 (E_RNA) where: Base-Base interactions energy: -140.532 where: short stacking energy: -61.929 Base-Backbone interact. energy: -0.346 local terms energy: -80.279649 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -9.819 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: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -162.587334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.587334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.609441 (E_RNA) where: Base-Base interactions energy: -101.239 where: short stacking energy: -54.625 Base-Backbone interact. energy: -0.061 local terms energy: -66.310046 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -10.872 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -137.421985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.421985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.987230 (E_RNA) where: Base-Base interactions energy: -77.442 where: short stacking energy: -40.819 Base-Backbone interact. energy: -0.327 local terms energy: -68.218459 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -7.165 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -133.352003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.352003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.520348 (E_RNA) where: Base-Base interactions energy: -66.479 where: short stacking energy: -28.399 Base-Backbone interact. energy: 0.985 local terms energy: -69.025827 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 1.168 (S_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: 302 Temperature: 1.350000 Total energy: -165.410121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.410121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.522846 (E_RNA) where: Base-Base interactions energy: -94.484 where: short stacking energy: -48.055 Base-Backbone interact. energy: 0.700 local terms energy: -75.739266 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -286.444844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.444844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.906688 (E_RNA) where: Base-Base interactions energy: -200.079 where: short stacking energy: -87.051 Base-Backbone interact. energy: -1.654 local terms energy: -91.173275 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 6.462 (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: 303 Temperature: 0.950000 Total energy: -275.246885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.246885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.688954 (E_RNA) where: Base-Base interactions energy: -195.062 where: short stacking energy: -86.247 Base-Backbone interact. energy: -0.462 local terms energy: -86.165674 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 6.442 (S_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: 303 Temperature: 1.000000 Total energy: -225.991621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.991621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.427735 (E_RNA) where: Base-Base interactions energy: -150.894 where: short stacking energy: -78.538 Base-Backbone interact. energy: 0.257 local terms energy: -80.790858 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -225.644407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.644407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.868952 (E_RNA) where: Base-Base interactions energy: -144.138 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.458 local terms energy: -86.272301 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -215.993367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.993367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.809878 (E_RNA) where: Base-Base interactions energy: -131.595 where: short stacking energy: -83.121 Base-Backbone interact. energy: -0.002 local terms energy: -86.212961 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 1.817 (S_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: 303 Temperature: 1.150000 Total energy: -217.901801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.901801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.410114 (E_RNA) where: Base-Base interactions energy: -143.583 where: short stacking energy: -64.915 Base-Backbone interact. energy: -0.281 local terms energy: -79.546630 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -172.406940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.406940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.072746 (E_RNA) where: Base-Base interactions energy: -103.116 where: short stacking energy: -47.765 Base-Backbone interact. energy: -0.114 local terms energy: -71.843185 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -139.622668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.622668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.135835 (E_RNA) where: Base-Base interactions energy: -89.876 where: short stacking energy: -39.920 Base-Backbone interact. energy: -0.163 local terms energy: -59.097297 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 9.513 (S_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: 303 Temperature: 1.300000 Total energy: -120.333160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.333160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.530260 (E_RNA) where: Base-Base interactions energy: -63.571 where: short stacking energy: -45.015 Base-Backbone interact. energy: -0.144 local terms energy: -59.815677 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 3.197 (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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -127.906381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.906381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.771914 (E_RNA) where: Base-Base interactions energy: -65.825 where: short stacking energy: -30.421 Base-Backbone interact. energy: -0.751 local terms energy: -65.195168 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -0.231 Dist. restrs. and SS energy: 3.866 (S_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: 304 Temperature: 0.900000 Total energy: -267.099770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.099770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.586160 (E_RNA) where: Base-Base interactions energy: -178.601 where: short stacking energy: -84.554 Base-Backbone interact. energy: -0.712 local terms energy: -93.273116 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -273.939430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.939430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.259991 (E_RNA) where: Base-Base interactions energy: -190.544 where: short stacking energy: -91.662 Base-Backbone interact. energy: -1.005 local terms energy: -88.710507 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -253.298044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.298044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.081798 (E_RNA) where: Base-Base interactions energy: -155.099 where: short stacking energy: -93.246 Base-Backbone interact. energy: -0.381 local terms energy: -102.602062 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 4.784 (S_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: 304 Temperature: 1.050000 Total energy: -216.173640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.173640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.184383 (E_RNA) where: Base-Base interactions energy: -133.353 where: short stacking energy: -65.527 Base-Backbone interact. energy: -0.420 local terms energy: -90.411040 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 8.011 (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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -210.746114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.746114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.442226 (E_RNA) where: Base-Base interactions energy: -140.050 where: short stacking energy: -61.772 Base-Backbone interact. energy: 0.062 local terms energy: -75.453760 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 4.696 (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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -234.255213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.255213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.902493 (E_RNA) where: Base-Base interactions energy: -157.056 where: short stacking energy: -73.516 Base-Backbone interact. energy: -1.026 local terms energy: -79.820984 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -198.385808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.385808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.590414 (E_RNA) where: Base-Base interactions energy: -123.343 where: short stacking energy: -77.474 Base-Backbone interact. energy: -0.032 local terms energy: -80.215151 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -161.424800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.424800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.508205 (E_RNA) where: Base-Base interactions energy: -104.744 where: short stacking energy: -46.537 Base-Backbone interact. energy: 1.240 local terms energy: -62.004096 where: bonds (distance) C4'-P energy: -7.891 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 4.083 (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: 304 Temperature: 1.300000 Total energy: -170.221321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.221321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.387891 (E_RNA) where: Base-Base interactions energy: -106.363 where: short stacking energy: -47.913 Base-Backbone interact. energy: -0.519 local terms energy: -68.505501 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 5.167 (S_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: 304 Temperature: 1.350000 Total energy: -119.757942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.757942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.475425 (E_RNA) where: Base-Base interactions energy: -47.712 where: short stacking energy: -44.984 Base-Backbone interact. energy: -0.312 local terms energy: -73.452037 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -9.504 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: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -273.491728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.491728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.861700 (E_RNA) where: Base-Base interactions energy: -193.559 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.381 local terms energy: -85.921994 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -279.866661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.866661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.903279 (E_RNA) where: Base-Base interactions energy: -192.268 where: short stacking energy: -87.892 Base-Backbone interact. energy: -0.967 local terms energy: -92.667672 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -244.980688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.980688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.462437 (E_RNA) where: Base-Base interactions energy: -153.223 where: short stacking energy: -83.277 Base-Backbone interact. energy: -0.100 local terms energy: -94.139329 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -21.649 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: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -207.416826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.416826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.617597 (E_RNA) where: Base-Base interactions energy: -126.628 where: short stacking energy: -69.275 Base-Backbone interact. energy: -0.067 local terms energy: -84.922069 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -225.771700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.771700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.006009 (E_RNA) where: Base-Base interactions energy: -154.355 where: short stacking energy: -74.433 Base-Backbone interact. energy: -0.667 local terms energy: -76.984114 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -213.256183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.256183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.183685 (E_RNA) where: Base-Base interactions energy: -135.724 where: short stacking energy: -65.764 Base-Backbone interact. energy: -0.542 local terms energy: -81.917478 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -188.028967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.028967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.121458 (E_RNA) where: Base-Base interactions energy: -113.532 where: short stacking energy: -54.403 Base-Backbone interact. energy: -0.067 local terms energy: -76.521838 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -167.069088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.069088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.453819 (E_RNA) where: Base-Base interactions energy: -96.962 where: short stacking energy: -39.790 Base-Backbone interact. energy: -0.185 local terms energy: -75.306565 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -156.778587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.778587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.494033 (E_RNA) where: Base-Base interactions energy: -97.531 where: short stacking energy: -45.468 Base-Backbone interact. energy: -0.102 local terms energy: -61.860265 where: bonds (distance) C4'-P energy: -9.516 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 2.715 (S_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: 305 Temperature: 1.350000 Total energy: -123.385574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.385574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.230257 (E_RNA) where: Base-Base interactions energy: -64.987 where: short stacking energy: -38.505 Base-Backbone interact. energy: -0.104 local terms energy: -65.139413 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 6.845 (S_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: 306 Temperature: 0.900000 Total energy: -280.249409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.249409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.902421 (E_RNA) where: Base-Base interactions energy: -199.519 where: short stacking energy: -83.516 Base-Backbone interact. energy: -0.600 local terms energy: -85.784118 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -264.563313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.563313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.377812 (E_RNA) where: Base-Base interactions energy: -179.213 where: short stacking energy: -78.010 Base-Backbone interact. energy: -0.834 local terms energy: -90.331100 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -224.866351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.866351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.814962 (E_RNA) where: Base-Base interactions energy: -140.957 where: short stacking energy: -69.467 Base-Backbone interact. energy: -0.004 local terms energy: -87.854254 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -225.258604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.258604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.859479 (E_RNA) where: Base-Base interactions energy: -142.125 where: short stacking energy: -83.940 Base-Backbone interact. energy: -1.053 local terms energy: -84.681718 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -211.855240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.855240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.846998 (E_RNA) where: Base-Base interactions energy: -143.117 where: short stacking energy: -61.436 Base-Backbone interact. energy: -0.405 local terms energy: -70.325472 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -7.304 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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -195.294338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.294338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.981740 (E_RNA) where: Base-Base interactions energy: -130.562 where: short stacking energy: -60.243 Base-Backbone interact. energy: -0.932 local terms energy: -71.487960 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -185.795899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.795899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.020843 (E_RNA) where: Base-Base interactions energy: -117.512 where: short stacking energy: -46.848 Base-Backbone interact. energy: -0.404 local terms energy: -72.104662 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 4.225 (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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -154.495135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.495135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.821314 (E_RNA) where: Base-Base interactions energy: -82.355 where: short stacking energy: -37.865 Base-Backbone interact. energy: 0.248 local terms energy: -75.714520 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -161.906284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.906284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.612832 (E_RNA) where: Base-Base interactions energy: -102.164 where: short stacking energy: -52.168 Base-Backbone interact. energy: 0.346 local terms energy: -63.795344 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -101.490141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.490141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.974184 (E_RNA) where: Base-Base interactions energy: -45.196 where: short stacking energy: -38.536 Base-Backbone interact. energy: -0.482 local terms energy: -58.295732 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -10.010 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -0.656 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: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -266.834150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.834150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.353527 (E_RNA) where: Base-Base interactions energy: -188.185 where: short stacking energy: -78.909 Base-Backbone interact. energy: -0.380 local terms energy: -83.787966 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -263.368708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.368708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.967251 (E_RNA) where: Base-Base interactions energy: -172.060 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.854 local terms energy: -98.053295 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 7.599 (S_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: 307 Temperature: 1.000000 Total energy: -233.766085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.766085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.830757 (E_RNA) where: Base-Base interactions energy: -144.793 where: short stacking energy: -90.901 Base-Backbone interact. energy: -0.051 local terms energy: -96.987446 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -232.863489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.863489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.946444 (E_RNA) where: Base-Base interactions energy: -162.016 where: short stacking energy: -69.964 Base-Backbone interact. energy: -0.696 local terms energy: -73.234416 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -219.825945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.825945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.119039 (E_RNA) where: Base-Base interactions energy: -133.282 where: short stacking energy: -85.436 Base-Backbone interact. energy: -0.442 local terms energy: -91.395433 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -200.298870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.298870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.828629 (E_RNA) where: Base-Base interactions energy: -133.629 where: short stacking energy: -76.195 Base-Backbone interact. energy: -1.252 local terms energy: -77.948218 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -3.010 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 12.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -153.148154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.148154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.925437 (E_RNA) where: Base-Base interactions energy: -102.390 where: short stacking energy: -42.926 Base-Backbone interact. energy: 1.201 local terms energy: -59.736491 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -3.779 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -163.545243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.545243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.478241 (E_RNA) where: Base-Base interactions energy: -105.674 where: short stacking energy: -54.914 Base-Backbone interact. energy: -1.085 local terms energy: -66.719182 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 9.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -110.498130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.498130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.300865 (E_RNA) where: Base-Base interactions energy: -49.734 where: short stacking energy: -37.152 Base-Backbone interact. energy: -0.328 local terms energy: -61.238690 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.803 (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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -109.189419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.189419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.647294 (E_RNA) where: Base-Base interactions energy: -55.003 where: short stacking energy: -43.788 Base-Backbone interact. energy: -0.174 local terms energy: -59.470085 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -278.432643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.432643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.013955 (E_RNA) where: Base-Base interactions energy: -191.574 where: short stacking energy: -82.300 Base-Backbone interact. energy: -0.433 local terms energy: -94.007305 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 7.581 (S_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: 308 Temperature: 0.950000 Total energy: -268.043950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.043950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.426489 (E_RNA) where: Base-Base interactions energy: -187.800 where: short stacking energy: -88.831 Base-Backbone interact. energy: -0.706 local terms energy: -86.920545 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -249.850465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.850465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.430279 (E_RNA) where: Base-Base interactions energy: -162.815 where: short stacking energy: -85.804 Base-Backbone interact. energy: -0.106 local terms energy: -89.509159 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -224.595152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.595152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.799514 (E_RNA) where: Base-Base interactions energy: -137.230 where: short stacking energy: -74.099 Base-Backbone interact. energy: 0.587 local terms energy: -93.156759 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 5.204 (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: 308 Temperature: 1.100000 Total energy: -222.263566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.263566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.522342 (E_RNA) where: Base-Base interactions energy: -125.070 where: short stacking energy: -76.032 Base-Backbone interact. energy: -0.001 local terms energy: -99.451641 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -25.721 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: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -192.536807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.536807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.399566 (E_RNA) where: Base-Base interactions energy: -125.591 where: short stacking energy: -59.209 Base-Backbone interact. energy: -0.338 local terms energy: -75.470690 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -175.416125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.416125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.070937 (E_RNA) where: Base-Base interactions energy: -114.086 where: short stacking energy: -49.016 Base-Backbone interact. energy: 0.929 local terms energy: -65.913412 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -177.017488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.017488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.032545 (E_RNA) where: Base-Base interactions energy: -115.237 where: short stacking energy: -62.850 Base-Backbone interact. energy: -0.140 local terms energy: -64.655726 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -8.357 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: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -117.304892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.304892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.198291 (E_RNA) where: Base-Base interactions energy: -62.626 where: short stacking energy: -28.714 Base-Backbone interact. energy: -0.179 local terms energy: -56.392638 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -132.479999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.479999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.354025 (E_RNA) where: Base-Base interactions energy: -66.923 where: short stacking energy: -43.951 Base-Backbone interact. energy: 0.008 local terms energy: -68.439107 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -2.869 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 2.874 (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: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -277.525315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.525315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.902504 (E_RNA) where: Base-Base interactions energy: -185.296 where: short stacking energy: -78.476 Base-Backbone interact. energy: -0.557 local terms energy: -98.049926 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -252.236355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.236355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.580969 (E_RNA) where: Base-Base interactions energy: -158.882 where: short stacking energy: -84.019 Base-Backbone interact. energy: -0.459 local terms energy: -97.240280 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 4.345 (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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -264.062917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.062917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.300365 (E_RNA) where: Base-Base interactions energy: -182.801 where: short stacking energy: -79.356 Base-Backbone interact. energy: -0.353 local terms energy: -88.145698 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 7.237 (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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -228.536602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.536602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.102543 (E_RNA) where: Base-Base interactions energy: -137.428 where: short stacking energy: -83.122 Base-Backbone interact. energy: -0.105 local terms energy: -92.569526 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -231.421223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.421223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.682436 (E_RNA) where: Base-Base interactions energy: -138.850 where: short stacking energy: -81.655 Base-Backbone interact. energy: -0.411 local terms energy: -96.421476 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -182.981430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.981430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.827217 (E_RNA) where: Base-Base interactions energy: -106.487 where: short stacking energy: -54.877 Base-Backbone interact. energy: -0.273 local terms energy: -79.066993 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -192.910577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.910577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.571680 (E_RNA) where: Base-Base interactions energy: -116.892 where: short stacking energy: -53.619 Base-Backbone interact. energy: -0.163 local terms energy: -83.516979 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -169.186869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.186869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.395322 (E_RNA) where: Base-Base interactions energy: -94.599 where: short stacking energy: -55.621 Base-Backbone interact. energy: -0.686 local terms energy: -78.110438 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 4.208 (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: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -119.310022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.310022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.158035 (E_RNA) where: Base-Base interactions energy: -59.989 where: short stacking energy: -41.706 Base-Backbone interact. energy: -0.329 local terms energy: -61.840327 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -110.053749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.053749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.285785 (E_RNA) where: Base-Base interactions energy: -56.440 where: short stacking energy: -40.561 Base-Backbone interact. energy: -0.030 local terms energy: -55.815432 where: bonds (distance) C4'-P energy: -9.398 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 2.232 (S_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: 310 Temperature: 0.900000 Total energy: -276.581003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.581003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.121489 (E_RNA) where: Base-Base interactions energy: -191.249 where: short stacking energy: -89.468 Base-Backbone interact. energy: -2.054 local terms energy: -89.818902 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -261.457976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.457976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.894446 (E_RNA) where: Base-Base interactions energy: -164.996 where: short stacking energy: -87.470 Base-Backbone interact. energy: -0.009 local terms energy: -97.890201 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -227.744148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.744148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.993886 (E_RNA) where: Base-Base interactions energy: -138.421 where: short stacking energy: -79.398 Base-Backbone interact. energy: -0.446 local terms energy: -90.127537 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -233.597198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.597198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.777408 (E_RNA) where: Base-Base interactions energy: -147.347 where: short stacking energy: -70.131 Base-Backbone interact. energy: -0.370 local terms energy: -89.060293 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -228.450076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.450076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.679624 (E_RNA) where: Base-Base interactions energy: -147.748 where: short stacking energy: -81.085 Base-Backbone interact. energy: -0.246 local terms energy: -85.685334 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 5.230 (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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -210.426606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.426606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.543310 (E_RNA) where: Base-Base interactions energy: -122.888 where: short stacking energy: -72.283 Base-Backbone interact. energy: -0.170 local terms energy: -90.485372 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -197.052947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.052947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.397962 (E_RNA) where: Base-Base interactions energy: -122.307 where: short stacking energy: -56.214 Base-Backbone interact. energy: -0.596 local terms energy: -81.494771 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -153.214570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.214570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.291653 (E_RNA) where: Base-Base interactions energy: -84.382 where: short stacking energy: -49.781 Base-Backbone interact. energy: -0.031 local terms energy: -72.878013 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -12.796 Dist. restrs. and SS energy: 4.077 (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: 310 Temperature: 1.300000 Total energy: -111.051897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.051897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.405265 (E_RNA) where: Base-Base interactions energy: -53.912 where: short stacking energy: -48.068 Base-Backbone interact. energy: -1.203 local terms energy: -62.290174 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -109.565231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.565231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.917907 (E_RNA) where: Base-Base interactions energy: -52.842 where: short stacking energy: -37.921 Base-Backbone interact. energy: 1.606 local terms energy: -62.681300 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: 4.353 (S_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: 311 Temperature: 0.900000 Total energy: -278.811428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.811428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.210279 (E_RNA) where: Base-Base interactions energy: -191.613 where: short stacking energy: -78.765 Base-Backbone interact. energy: -0.853 local terms energy: -91.743935 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -252.919839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.919839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.945267 (E_RNA) where: Base-Base interactions energy: -162.407 where: short stacking energy: -84.692 Base-Backbone interact. energy: -0.842 local terms energy: -93.696184 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -237.965172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.965172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.936408 (E_RNA) where: Base-Base interactions energy: -150.235 where: short stacking energy: -85.103 Base-Backbone interact. energy: -0.120 local terms energy: -89.581410 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -20.975 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: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -221.869269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.869269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.997543 (E_RNA) where: Base-Base interactions energy: -131.199 where: short stacking energy: -84.117 Base-Backbone interact. energy: -0.036 local terms energy: -92.762190 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -229.016380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.016380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.036450 (E_RNA) where: Base-Base interactions energy: -147.843 where: short stacking energy: -63.852 Base-Backbone interact. energy: -0.288 local terms energy: -85.905229 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -213.516225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.516225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.000146 (E_RNA) where: Base-Base interactions energy: -135.302 where: short stacking energy: -67.316 Base-Backbone interact. energy: 0.724 local terms energy: -85.422042 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -165.050025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.050025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.639332 (E_RNA) where: Base-Base interactions energy: -100.479 where: short stacking energy: -57.168 Base-Backbone interact. energy: -0.191 local terms energy: -73.969162 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 9.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -160.782742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.782742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.401014 (E_RNA) where: Base-Base interactions energy: -106.407 where: short stacking energy: -42.787 Base-Backbone interact. energy: -0.200 local terms energy: -57.794540 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 3.618 (S_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: 311 Temperature: 1.300000 Total energy: -115.381317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.381317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.264558 (E_RNA) where: Base-Base interactions energy: -56.975 where: short stacking energy: -37.429 Base-Backbone interact. energy: -0.325 local terms energy: -63.964911 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -108.412910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.412910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.349504 (E_RNA) where: Base-Base interactions energy: -50.832 where: short stacking energy: -36.776 Base-Backbone interact. energy: 0.425 local terms energy: -61.943157 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 3.937 (S_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: 312 Temperature: 0.900000 Total energy: -270.923119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.923119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.505702 (E_RNA) where: Base-Base interactions energy: -187.486 where: short stacking energy: -82.402 Base-Backbone interact. energy: 1.659 local terms energy: -91.678737 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -243.138044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.138044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.425792 (E_RNA) where: Base-Base interactions energy: -158.301 where: short stacking energy: -77.569 Base-Backbone interact. energy: -0.151 local terms energy: -89.973276 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 5.288 (S_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: 312 Temperature: 1.000000 Total energy: -233.202768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.202768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.776187 (E_RNA) where: Base-Base interactions energy: -151.160 where: short stacking energy: -88.778 Base-Backbone interact. energy: 0.087 local terms energy: -84.702791 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -213.121169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.121169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.456267 (E_RNA) where: Base-Base interactions energy: -134.450 where: short stacking energy: -75.105 Base-Backbone interact. energy: -0.950 local terms energy: -81.056909 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 3.335 (S_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: 312 Temperature: 1.100000 Total energy: -221.869632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.869632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.857055 (E_RNA) where: Base-Base interactions energy: -147.528 where: short stacking energy: -80.067 Base-Backbone interact. energy: 2.162 local terms energy: -81.491065 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. 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: -187.965862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.965862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.136167 (E_RNA) where: Base-Base interactions energy: -128.953 where: short stacking energy: -58.229 Base-Backbone interact. energy: -0.206 local terms energy: -62.977829 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 4.170 (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: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -187.532021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.532021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.172994 (E_RNA) where: Base-Base interactions energy: -116.857 where: short stacking energy: -65.482 Base-Backbone interact. energy: -0.337 local terms energy: -75.979594 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -153.674614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.674614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.045296 (E_RNA) where: Base-Base interactions energy: -92.344 where: short stacking energy: -46.177 Base-Backbone interact. energy: -0.105 local terms energy: -65.596140 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 4.371 (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: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -122.979107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.979107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.579525 (E_RNA) where: Base-Base interactions energy: -62.083 where: short stacking energy: -40.272 Base-Backbone interact. energy: -0.319 local terms energy: -64.177888 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -108.105026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.105026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.222228 (E_RNA) where: Base-Base interactions energy: -52.242 where: short stacking energy: -50.482 Base-Backbone interact. energy: -0.525 local terms energy: -59.454592 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 4.117 (S_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: 313 Temperature: 0.900000 Total energy: -279.757910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.757910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.320611 (E_RNA) where: Base-Base interactions energy: -188.988 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.298 local terms energy: -97.035124 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 6.563 (S_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: 313 Temperature: 0.950000 Total energy: -235.190263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.190263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.947050 (E_RNA) where: Base-Base interactions energy: -148.435 where: short stacking energy: -81.669 Base-Backbone interact. energy: -0.126 local terms energy: -92.385285 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 5.757 (S_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: 313 Temperature: 1.000000 Total energy: -249.877687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.877687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.767954 (E_RNA) where: Base-Base interactions energy: -166.295 where: short stacking energy: -84.636 Base-Backbone interact. energy: -0.092 local terms energy: -85.380255 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -228.636753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.636753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.267877 (E_RNA) where: Base-Base interactions energy: -143.437 where: short stacking energy: -77.492 Base-Backbone interact. energy: -0.017 local terms energy: -91.813807 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -191.011995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.011995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.813007 (E_RNA) where: Base-Base interactions energy: -112.603 where: short stacking energy: -51.806 Base-Backbone interact. energy: -0.648 local terms energy: -79.561378 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -12.334 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -191.558377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.558377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.428836 (E_RNA) where: Base-Base interactions energy: -129.280 where: short stacking energy: -60.030 Base-Backbone interact. energy: 0.708 local terms energy: -71.856666 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 8.870 (S_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: -167.917459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.917459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.128487 (E_RNA) where: Base-Base interactions energy: -82.443 where: short stacking energy: -55.889 Base-Backbone interact. energy: -0.773 local terms energy: -86.912605 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -10.271 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -147.227167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.227167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.905577 (E_RNA) where: Base-Base interactions energy: -79.838 where: short stacking energy: -46.882 Base-Backbone interact. energy: -0.714 local terms energy: -71.353056 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 4.678 (S_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: 313 Temperature: 1.300000 Total energy: -126.357088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.357088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.953124 (E_RNA) where: Base-Base interactions energy: -63.366 where: short stacking energy: -42.839 Base-Backbone interact. energy: -0.205 local terms energy: -67.382130 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -107.571006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.571006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.406498 (E_RNA) where: Base-Base interactions energy: -48.788 where: short stacking energy: -37.903 Base-Backbone interact. energy: -0.290 local terms energy: -61.328799 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: 0.377 Dist. restrs. and SS energy: 2.835 (S_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: 314 Temperature: 0.900000 Total energy: -276.685187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.685187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.310440 (E_RNA) where: Base-Base interactions energy: -200.219 where: short stacking energy: -79.918 Base-Backbone interact. energy: 0.667 local terms energy: -83.758924 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 6.625 (S_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: 314 Temperature: 0.950000 Total energy: -248.035266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.035266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.367388 (E_RNA) where: Base-Base interactions energy: -158.385 where: short stacking energy: -92.785 Base-Backbone interact. energy: -0.011 local terms energy: -93.971451 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -256.101300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.101300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.777005 (E_RNA) where: Base-Base interactions energy: -167.547 where: short stacking energy: -93.276 Base-Backbone interact. energy: -0.274 local terms energy: -92.956573 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 4.676 (S_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: 314 Temperature: 1.050000 Total energy: -220.111492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.111492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.450638 (E_RNA) where: Base-Base interactions energy: -148.717 where: short stacking energy: -74.669 Base-Backbone interact. energy: -1.727 local terms energy: -76.006542 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -2.681 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -207.648139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.648139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.578569 (E_RNA) where: Base-Base interactions energy: -128.342 where: short stacking energy: -75.767 Base-Backbone interact. energy: -0.078 local terms energy: -81.157855 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -183.411866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.411866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.140639 (E_RNA) where: Base-Base interactions energy: -121.128 where: short stacking energy: -55.120 Base-Backbone interact. energy: -0.754 local terms energy: -68.258583 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -187.323837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.323837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.821452 (E_RNA) where: Base-Base interactions energy: -120.282 where: short stacking energy: -62.340 Base-Backbone interact. energy: -0.515 local terms energy: -69.024906 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -8.773 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -15.494 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: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -147.351168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.351168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.138618 (E_RNA) where: Base-Base interactions energy: -86.881 where: short stacking energy: -46.520 Base-Backbone interact. energy: 2.006 local terms energy: -66.263969 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -3.940 tors. eta vs tors. theta energy: -9.010 Dist. restrs. and SS energy: 3.787 (S_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: 314 Temperature: 1.300000 Total energy: -122.086700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.086700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.816299 (E_RNA) where: Base-Base interactions energy: -56.220 where: short stacking energy: -44.968 Base-Backbone interact. energy: 0.028 local terms energy: -70.624982 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 4.730 (S_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: 314 Temperature: 1.350000 Total energy: -121.246142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.246142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.300163 (E_RNA) where: Base-Base interactions energy: -60.796 where: short stacking energy: -35.116 Base-Backbone interact. energy: -0.613 local terms energy: -65.890941 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 6.054 (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: 315 Temperature: 0.900000 Total energy: -278.346214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.346214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.468483 (E_RNA) where: Base-Base interactions energy: -196.235 where: short stacking energy: -94.051 Base-Backbone interact. energy: -1.003 local terms energy: -88.230227 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -252.962347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.962347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.861359 (E_RNA) where: Base-Base interactions energy: -174.099 where: short stacking energy: -90.084 Base-Backbone interact. energy: -0.378 local terms energy: -82.384451 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -233.900676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.900676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.693769 (E_RNA) where: Base-Base interactions energy: -144.889 where: short stacking energy: -87.427 Base-Backbone interact. energy: 0.505 local terms energy: -94.308792 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 4.793 (S_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: 315 Temperature: 1.050000 Total energy: -218.513380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.513380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.009179 (E_RNA) where: Base-Base interactions energy: -144.146 where: short stacking energy: -75.638 Base-Backbone interact. energy: -0.368 local terms energy: -80.495420 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -210.075789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.075789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.436986 (E_RNA) where: Base-Base interactions energy: -125.370 where: short stacking energy: -76.679 Base-Backbone interact. energy: -0.017 local terms energy: -86.050253 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -16.802 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: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -197.604820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.604820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.926954 (E_RNA) where: Base-Base interactions energy: -123.168 where: short stacking energy: -67.100 Base-Backbone interact. energy: -0.422 local terms energy: -76.336734 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -11.964 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: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -207.004903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.004903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.522315 (E_RNA) where: Base-Base interactions energy: -126.587 where: short stacking energy: -69.023 Base-Backbone interact. energy: -0.642 local terms energy: -83.293135 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 3.517 (S_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: 315 Temperature: 1.250000 Total energy: -129.315164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.315164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.674383 (E_RNA) where: Base-Base interactions energy: -64.040 where: short stacking energy: -38.100 Base-Backbone interact. energy: -0.317 local terms energy: -69.317488 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: 4.359 (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: 315 Temperature: 1.300000 Total energy: -136.401692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.401692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.644764 (E_RNA) where: Base-Base interactions energy: -72.053 where: short stacking energy: -45.270 Base-Backbone interact. energy: -0.107 local terms energy: -73.484271 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 9.243 (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: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -101.872754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.872754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.333331 (E_RNA) where: Base-Base interactions energy: -41.747 where: short stacking energy: -29.963 Base-Backbone interact. energy: -0.537 local terms energy: -63.049333 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: 1.464 Dist. restrs. and SS energy: 3.461 (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: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -278.069895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.069895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.608898 (E_RNA) where: Base-Base interactions energy: -192.818 where: short stacking energy: -90.511 Base-Backbone interact. energy: -1.548 local terms energy: -90.243087 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -273.171449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.171449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.496729 (E_RNA) where: Base-Base interactions energy: -186.208 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.119 local terms energy: -91.169449 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -231.503456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.503456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.296090 (E_RNA) where: Base-Base interactions energy: -152.822 where: short stacking energy: -69.980 Base-Backbone interact. energy: -0.033 local terms energy: -83.440960 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 4.793 (S_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: -239.873897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.873897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.893813 (E_RNA) where: Base-Base interactions energy: -149.655 where: short stacking energy: -84.652 Base-Backbone interact. energy: -0.172 local terms energy: -91.066777 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -202.708950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.708950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.611106 (E_RNA) where: Base-Base interactions energy: -121.815 where: short stacking energy: -69.753 Base-Backbone interact. energy: -0.100 local terms energy: -85.695798 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -181.080253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.080253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.195052 (E_RNA) where: Base-Base interactions energy: -109.676 where: short stacking energy: -62.964 Base-Backbone interact. energy: -0.253 local terms energy: -74.266178 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -2.099 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -229.664744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.664744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.608206 (E_RNA) where: Base-Base interactions energy: -154.362 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.460 local terms energy: -82.786654 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 7.943 (S_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: 316 Temperature: 1.250000 Total energy: -125.042199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.042199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.045575 (E_RNA) where: Base-Base interactions energy: -61.504 where: short stacking energy: -48.478 Base-Backbone interact. energy: -1.007 local terms energy: -65.534827 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -130.142235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.142235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.681460 (E_RNA) where: Base-Base interactions energy: -69.574 where: short stacking energy: -40.593 Base-Backbone interact. energy: 0.923 local terms energy: -68.030638 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 6.539 (S_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: 316 Temperature: 1.350000 Total energy: -113.359077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.359077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.759318 (E_RNA) where: Base-Base interactions energy: -55.175 where: short stacking energy: -29.447 Base-Backbone interact. energy: 0.747 local terms energy: -64.331239 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -283.028107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.028107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.870628 (E_RNA) where: Base-Base interactions energy: -188.997 where: short stacking energy: -83.316 Base-Backbone interact. energy: -0.829 local terms energy: -100.044738 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -250.802800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.802800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.459886 (E_RNA) where: Base-Base interactions energy: -165.520 where: short stacking energy: -91.451 Base-Backbone interact. energy: 0.575 local terms energy: -87.514266 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -21.186 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: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -230.326712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.326712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.699972 (E_RNA) where: Base-Base interactions energy: -141.183 where: short stacking energy: -74.598 Base-Backbone interact. energy: -0.018 local terms energy: -96.498984 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 7.373 (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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -228.800901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.800901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.962239 (E_RNA) where: Base-Base interactions energy: -141.856 where: short stacking energy: -89.419 Base-Backbone interact. energy: -0.052 local terms energy: -89.055127 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -21.593 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -213.400170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.400170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.556051 (E_RNA) where: Base-Base interactions energy: -136.892 where: short stacking energy: -59.720 Base-Backbone interact. energy: -0.782 local terms energy: -82.882084 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -242.784235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.784235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.597778 (E_RNA) where: Base-Base interactions energy: -166.861 where: short stacking energy: -74.101 Base-Backbone interact. energy: 0.577 local terms energy: -83.313081 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 6.814 (S_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: 317 Temperature: 1.200000 Total energy: -183.076106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.076106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.823808 (E_RNA) where: Base-Base interactions energy: -111.942 where: short stacking energy: -58.416 Base-Backbone interact. energy: -0.742 local terms energy: -74.140045 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. 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: -137.171223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.171223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.505907 (E_RNA) where: Base-Base interactions energy: -68.072 where: short stacking energy: -39.761 Base-Backbone interact. energy: -0.119 local terms energy: -71.315208 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -11.663 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: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -124.902132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.902132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.508126 (E_RNA) where: Base-Base interactions energy: -55.768 where: short stacking energy: -36.031 Base-Backbone interact. energy: -0.040 local terms energy: -72.700183 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 3.606 (S_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: 317 Temperature: 1.350000 Total energy: -117.617262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.617262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.982612 (E_RNA) where: Base-Base interactions energy: -58.428 where: short stacking energy: -39.166 Base-Backbone interact. energy: -0.287 local terms energy: -61.268160 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -5.335 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: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -284.440916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.440916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.900446 (E_RNA) where: Base-Base interactions energy: -194.869 where: short stacking energy: -94.370 Base-Backbone interact. energy: -0.654 local terms energy: -96.377477 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -260.994478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.994478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.297318 (E_RNA) where: Base-Base interactions energy: -174.039 where: short stacking energy: -93.647 Base-Backbone interact. energy: 0.286 local terms energy: -92.544360 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 5.303 (S_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: 318 Temperature: 1.000000 Total energy: -230.002976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.002976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.157178 (E_RNA) where: Base-Base interactions energy: -150.244 where: short stacking energy: -69.164 Base-Backbone interact. energy: -1.469 local terms energy: -84.443778 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -246.806802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.806802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.692783 (E_RNA) where: Base-Base interactions energy: -165.318 where: short stacking energy: -85.590 Base-Backbone interact. energy: 0.065 local terms energy: -83.439205 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -251.145631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.145631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.814439 (E_RNA) where: Base-Base interactions energy: -175.253 where: short stacking energy: -69.134 Base-Backbone interact. energy: 0.454 local terms energy: -87.015387 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 10.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -229.946827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.946827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.063495 (E_RNA) where: Base-Base interactions energy: -150.724 where: short stacking energy: -73.452 Base-Backbone interact. energy: -0.110 local terms energy: -84.229009 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 5.117 (S_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: 318 Temperature: 1.200000 Total energy: -208.911275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.911275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.825636 (E_RNA) where: Base-Base interactions energy: -133.264 where: short stacking energy: -82.949 Base-Backbone interact. energy: -0.006 local terms energy: -80.556067 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. 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: -151.363713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.363713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.310139 (E_RNA) where: Base-Base interactions energy: -75.959 where: short stacking energy: -55.445 Base-Backbone interact. energy: -0.115 local terms energy: -77.236308 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -17.089 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -116.754668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.754668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.232742 (E_RNA) where: Base-Base interactions energy: -60.727 where: short stacking energy: -36.897 Base-Backbone interact. energy: -0.466 local terms energy: -56.039808 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.478 (S_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: 318 Temperature: 1.350000 Total energy: -90.327965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.327965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.032138 (E_RNA) where: Base-Base interactions energy: -36.063 where: short stacking energy: -12.185 Base-Backbone interact. energy: -1.019 local terms energy: -55.949683 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: 6.126 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: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -279.547866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.547866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.182637 (E_RNA) where: Base-Base interactions energy: -189.803 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.958 local terms energy: -94.421404 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -260.060040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.060040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.415056 (E_RNA) where: Base-Base interactions energy: -167.255 where: short stacking energy: -89.407 Base-Backbone interact. energy: -0.956 local terms energy: -97.204098 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 5.355 (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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -214.163673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.163673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.541901 (E_RNA) where: Base-Base interactions energy: -138.019 where: short stacking energy: -71.658 Base-Backbone interact. energy: -0.199 local terms energy: -82.323986 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -259.918978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.918978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.319005 (E_RNA) where: Base-Base interactions energy: -180.156 where: short stacking energy: -76.126 Base-Backbone interact. energy: -1.238 local terms energy: -86.925369 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 8.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -234.383516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.383516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.273024 (E_RNA) where: Base-Base interactions energy: -143.772 where: short stacking energy: -87.186 Base-Backbone interact. energy: -0.238 local terms energy: -92.263432 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -217.793578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.793578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.554027 (E_RNA) where: Base-Base interactions energy: -140.149 where: short stacking energy: -81.434 Base-Backbone interact. energy: -0.343 local terms energy: -85.061780 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 7.760 (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: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -214.789206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.789206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.320163 (E_RNA) where: Base-Base interactions energy: -143.410 where: short stacking energy: -63.619 Base-Backbone interact. energy: -0.860 local terms energy: -77.050808 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -132.409266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.409266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.598513 (E_RNA) where: Base-Base interactions energy: -76.183 where: short stacking energy: -47.613 Base-Backbone interact. energy: -0.328 local terms energy: -60.087349 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 4.189 (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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -104.459407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.459407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.059040 (E_RNA) where: Base-Base interactions energy: -42.323 where: short stacking energy: -39.241 Base-Backbone interact. energy: -0.247 local terms energy: -69.489214 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -94.796204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.796204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.327322 (E_RNA) where: Base-Base interactions energy: -44.407 where: short stacking energy: -30.813 Base-Backbone interact. energy: -0.335 local terms energy: -57.584915 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -279.971082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.971082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.842753 (E_RNA) where: Base-Base interactions energy: -199.577 where: short stacking energy: -87.441 Base-Backbone interact. energy: -1.894 local terms energy: -85.372469 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. 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: -264.545494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.545494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.261801 (E_RNA) where: Base-Base interactions energy: -173.674 where: short stacking energy: -71.761 Base-Backbone interact. energy: -0.178 local terms energy: -94.410046 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 3.716 (S_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: 320 Temperature: 1.000000 Total energy: -256.063375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.063375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.377625 (E_RNA) where: Base-Base interactions energy: -174.940 where: short stacking energy: -88.108 Base-Backbone interact. energy: -0.112 local terms energy: -87.326220 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 6.314 (S_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: 320 Temperature: 1.050000 Total energy: -214.419959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.419959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.077440 (E_RNA) where: Base-Base interactions energy: -138.669 where: short stacking energy: -73.059 Base-Backbone interact. energy: -0.338 local terms energy: -81.070277 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -14.745 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -225.435631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.435631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.495411 (E_RNA) where: Base-Base interactions energy: -133.527 where: short stacking energy: -80.546 Base-Backbone interact. energy: -0.012 local terms energy: -93.955687 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 2.060 (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: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -192.318148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.318148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.548538 (E_RNA) where: Base-Base interactions energy: -125.052 where: short stacking energy: -55.051 Base-Backbone interact. energy: -0.236 local terms energy: -72.259986 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -199.851689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.851689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.428439 (E_RNA) where: Base-Base interactions energy: -131.839 where: short stacking energy: -62.592 Base-Backbone interact. energy: -1.274 local terms energy: -76.315647 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -11.372 Dist. restrs. and SS energy: 9.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -151.373415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.373415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.263809 (E_RNA) where: Base-Base interactions energy: -94.064 where: short stacking energy: -50.328 Base-Backbone interact. energy: -0.402 local terms energy: -59.797288 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -117.634824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.634824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.974796 (E_RNA) where: Base-Base interactions energy: -59.752 where: short stacking energy: -36.000 Base-Backbone interact. energy: -0.293 local terms energy: -60.930475 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -113.467437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.467437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.996729 (E_RNA) where: Base-Base interactions energy: -50.967 where: short stacking energy: -34.736 Base-Backbone interact. energy: -0.254 local terms energy: -64.775444 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -274.984266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.984266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.335177 (E_RNA) where: Base-Base interactions energy: -188.720 where: short stacking energy: -92.433 Base-Backbone interact. energy: -0.450 local terms energy: -92.165919 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -257.138876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.138876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.858054 (E_RNA) where: Base-Base interactions energy: -167.767 where: short stacking energy: -80.613 Base-Backbone interact. energy: -0.077 local terms energy: -95.013883 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 5.719 (S_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: 321 Temperature: 1.000000 Total energy: -254.196937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.196937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.496365 (E_RNA) where: Base-Base interactions energy: -168.916 where: short stacking energy: -74.991 Base-Backbone interact. energy: -0.147 local terms energy: -91.433504 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 6.299 (S_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: 321 Temperature: 1.050000 Total energy: -235.846857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.846857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.024433 (E_RNA) where: Base-Base interactions energy: -136.789 where: short stacking energy: -81.377 Base-Backbone interact. energy: -0.784 local terms energy: -99.451817 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -189.025967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.025967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.954936 (E_RNA) where: Base-Base interactions energy: -115.945 where: short stacking energy: -54.814 Base-Backbone interact. energy: -1.025 local terms energy: -75.985181 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -209.258965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.258965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.101408 (E_RNA) where: Base-Base interactions energy: -132.321 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.269 local terms energy: -83.510975 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 6.842 (S_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: 321 Temperature: 1.200000 Total energy: -173.649144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.649144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.616121 (E_RNA) where: Base-Base interactions energy: -101.039 where: short stacking energy: -57.499 Base-Backbone interact. energy: -0.334 local terms energy: -75.243425 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -12.012 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -159.780658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.780658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.557761 (E_RNA) where: Base-Base interactions energy: -90.523 where: short stacking energy: -44.323 Base-Backbone interact. energy: 1.063 local terms energy: -74.097660 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 3.777 (S_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: 321 Temperature: 1.300000 Total energy: -133.528929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.528929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.031778 (E_RNA) where: Base-Base interactions energy: -66.005 where: short stacking energy: -38.442 Base-Backbone interact. energy: -0.632 local terms energy: -68.394028 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -0.424 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: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -123.293384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.293384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.238777 (E_RNA) where: Base-Base interactions energy: -73.168 where: short stacking energy: -38.030 Base-Backbone interact. energy: 2.010 local terms energy: -53.080954 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: 4.589 Dist. restrs. and SS energy: 0.945 (S_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: 322 Temperature: 0.900000 Total energy: -278.201632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.201632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.906448 (E_RNA) where: Base-Base interactions energy: -191.056 where: short stacking energy: -81.838 Base-Backbone interact. energy: -0.816 local terms energy: -93.034565 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 6.705 (S_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: 322 Temperature: 0.950000 Total energy: -265.911054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.911054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.192701 (E_RNA) where: Base-Base interactions energy: -174.211 where: short stacking energy: -91.368 Base-Backbone interact. energy: -0.011 local terms energy: -98.970304 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 7.282 (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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -256.873889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.873889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.411961 (E_RNA) where: Base-Base interactions energy: -167.654 where: short stacking energy: -79.213 Base-Backbone interact. energy: -0.353 local terms energy: -95.404896 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 6.538 (S_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: 322 Temperature: 1.050000 Total energy: -216.079340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.079340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.173791 (E_RNA) where: Base-Base interactions energy: -131.758 where: short stacking energy: -77.056 Base-Backbone interact. energy: -0.057 local terms energy: -85.358512 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -212.021751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.021751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.515266 (E_RNA) where: Base-Base interactions energy: -134.640 where: short stacking energy: -64.083 Base-Backbone interact. energy: -0.017 local terms energy: -87.858173 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 10.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -183.995126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.995126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.934111 (E_RNA) where: Base-Base interactions energy: -122.451 where: short stacking energy: -52.675 Base-Backbone interact. energy: -0.853 local terms energy: -68.630728 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -183.052470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.052470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.195707 (E_RNA) where: Base-Base interactions energy: -98.871 where: short stacking energy: -51.346 Base-Backbone interact. energy: -0.379 local terms energy: -85.945995 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -9.575 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: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -116.777764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.777764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.208368 (E_RNA) where: Base-Base interactions energy: -56.297 where: short stacking energy: -35.963 Base-Backbone interact. energy: -0.103 local terms energy: -64.808608 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 4.431 (S_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: 322 Temperature: 1.300000 Total energy: -146.371268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.371268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.023522 (E_RNA) where: Base-Base interactions energy: -85.213 where: short stacking energy: -39.848 Base-Backbone interact. energy: -0.816 local terms energy: -61.994629 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -4.979 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: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -112.157413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.157413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.650051 (E_RNA) where: Base-Base interactions energy: -58.886 where: short stacking energy: -48.541 Base-Backbone interact. energy: -0.257 local terms energy: -60.506608 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 7.493 (S_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: 323 Temperature: 0.900000 Total energy: -278.424730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.424730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.587059 (E_RNA) where: Base-Base interactions energy: -197.424 where: short stacking energy: -86.457 Base-Backbone interact. energy: -0.112 local terms energy: -88.050944 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 7.162 (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: 323 Temperature: 0.950000 Total energy: -252.174618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.174618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.300307 (E_RNA) where: Base-Base interactions energy: -173.904 where: short stacking energy: -66.217 Base-Backbone interact. energy: -0.620 local terms energy: -83.776325 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -13.458 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -249.136747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.136747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.880729 (E_RNA) where: Base-Base interactions energy: -163.169 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.004 local terms energy: -96.707916 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 10.744 (S_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: 323 Temperature: 1.050000 Total energy: -220.534236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.534236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.134845 (E_RNA) where: Base-Base interactions energy: -145.764 where: short stacking energy: -61.897 Base-Backbone interact. energy: -0.202 local terms energy: -83.168207 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 8.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -206.438310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.438310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.406781 (E_RNA) where: Base-Base interactions energy: -123.823 where: short stacking energy: -66.901 Base-Backbone interact. energy: 0.779 local terms energy: -84.362362 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -169.924284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.924284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.777352 (E_RNA) where: Base-Base interactions energy: -106.219 where: short stacking energy: -53.867 Base-Backbone interact. energy: 0.256 local terms energy: -66.814662 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -143.687032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.687032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.619041 (E_RNA) where: Base-Base interactions energy: -82.024 where: short stacking energy: -48.006 Base-Backbone interact. energy: 0.399 local terms energy: -63.994025 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -5.933 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: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -166.538263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.538263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.252925 (E_RNA) where: Base-Base interactions energy: -99.104 where: short stacking energy: -46.323 Base-Backbone interact. energy: -1.312 local terms energy: -71.837291 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 5.715 (S_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: 323 Temperature: 1.300000 Total energy: -112.840160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.840160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.154309 (E_RNA) where: Base-Base interactions energy: -53.344 where: short stacking energy: -26.766 Base-Backbone interact. energy: -0.182 local terms energy: -63.627931 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 4.314 (S_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: 323 Temperature: 1.350000 Total energy: -108.743624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.743624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.296735 (E_RNA) where: Base-Base interactions energy: -56.650 where: short stacking energy: -44.564 Base-Backbone interact. energy: -0.279 local terms energy: -57.367637 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -282.706316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.706316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.634551 (E_RNA) where: Base-Base interactions energy: -197.325 where: short stacking energy: -85.731 Base-Backbone interact. energy: -0.620 local terms energy: -90.689731 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -271.198518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.198518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.146383 (E_RNA) where: Base-Base interactions energy: -192.874 where: short stacking energy: -76.548 Base-Backbone interact. energy: -0.832 local terms energy: -85.440323 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -228.998160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.998160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.716083 (E_RNA) where: Base-Base interactions energy: -165.843 where: short stacking energy: -56.897 Base-Backbone interact. energy: 0.271 local terms energy: -69.143591 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -13.727 Dist. restrs. and SS energy: 5.718 (S_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: 324 Temperature: 1.050000 Total energy: -250.125975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.125975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.828131 (E_RNA) where: Base-Base interactions energy: -171.362 where: short stacking energy: -71.379 Base-Backbone interact. energy: -0.919 local terms energy: -83.546477 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -195.670364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.670364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.036432 (E_RNA) where: Base-Base interactions energy: -124.502 where: short stacking energy: -65.072 Base-Backbone interact. energy: 0.327 local terms energy: -72.862057 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -8.405 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: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -180.137452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.137452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.666206 (E_RNA) where: Base-Base interactions energy: -103.857 where: short stacking energy: -57.855 Base-Backbone interact. energy: -0.095 local terms energy: -80.714312 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -189.840519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.840519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.353796 (E_RNA) where: Base-Base interactions energy: -108.516 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.046 local terms energy: -82.792256 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -152.974253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.974253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.622292 (E_RNA) where: Base-Base interactions energy: -87.338 where: short stacking energy: -40.149 Base-Backbone interact. energy: -0.545 local terms energy: -74.739344 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 9.648 (S_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: 324 Temperature: 1.300000 Total energy: -111.005165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.005165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.092631 (E_RNA) where: Base-Base interactions energy: -54.856 where: short stacking energy: -40.884 Base-Backbone interact. energy: 0.420 local terms energy: -60.656389 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 4.087 (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: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -107.679960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.679960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.194137 (E_RNA) where: Base-Base interactions energy: -40.651 where: short stacking energy: -27.736 Base-Backbone interact. energy: 0.068 local terms energy: -68.611393 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -5.246 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -280.678274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.678274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.629104 (E_RNA) where: Base-Base interactions energy: -195.682 where: short stacking energy: -86.928 Base-Backbone interact. energy: -1.083 local terms energy: -90.864240 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -276.990244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.990244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.865302 (E_RNA) where: Base-Base interactions energy: -190.112 where: short stacking energy: -87.316 Base-Backbone interact. energy: 0.271 local terms energy: -95.025017 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 7.875 (S_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: 325 Temperature: 1.000000 Total energy: -230.477129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.477129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.620274 (E_RNA) where: Base-Base interactions energy: -143.351 where: short stacking energy: -62.931 Base-Backbone interact. energy: 0.736 local terms energy: -96.005146 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -251.892522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.892522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.028548 (E_RNA) where: Base-Base interactions energy: -173.488 where: short stacking energy: -80.295 Base-Backbone interact. energy: 0.240 local terms energy: -85.780168 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -213.597192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.597192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.456834 (E_RNA) where: Base-Base interactions energy: -139.382 where: short stacking energy: -70.298 Base-Backbone interact. energy: -0.130 local terms energy: -81.945466 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -207.481850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.481850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.546611 (E_RNA) where: Base-Base interactions energy: -125.925 where: short stacking energy: -75.576 Base-Backbone interact. energy: -0.310 local terms energy: -83.311668 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -20.830 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -171.723665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.723665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.304278 (E_RNA) where: Base-Base interactions energy: -98.937 where: short stacking energy: -57.048 Base-Backbone interact. energy: -0.403 local terms energy: -77.963898 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: 5.581 (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: 325 Temperature: 1.250000 Total energy: -149.663252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.663252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.289710 (E_RNA) where: Base-Base interactions energy: -95.548 where: short stacking energy: -65.960 Base-Backbone interact. energy: -0.160 local terms energy: -60.581680 where: bonds (distance) C4'-P energy: -9.263 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -8.474 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 6.626 (S_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: 325 Temperature: 1.300000 Total energy: -114.096178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.096178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.013884 (E_RNA) where: Base-Base interactions energy: -58.629 where: short stacking energy: -34.137 Base-Backbone interact. energy: 0.474 local terms energy: -60.858867 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 4.918 (S_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: 325 Temperature: 1.350000 Total energy: -125.804447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.804447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.325078 (E_RNA) where: Base-Base interactions energy: -62.699 where: short stacking energy: -37.474 Base-Backbone interact. energy: -0.736 local terms energy: -64.889731 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -3.992 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -276.741537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.741537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.418238 (E_RNA) where: Base-Base interactions energy: -196.654 where: short stacking energy: -80.069 Base-Backbone interact. energy: -1.671 local terms energy: -88.093948 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -263.675499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.675499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.728382 (E_RNA) where: Base-Base interactions energy: -176.382 where: short stacking energy: -81.556 Base-Backbone interact. energy: -0.561 local terms energy: -93.785315 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 7.053 (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: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -255.413611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.413611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.718478 (E_RNA) where: Base-Base interactions energy: -183.147 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.916 local terms energy: -77.654687 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -223.033994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.033994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.193844 (E_RNA) where: Base-Base interactions energy: -148.680 where: short stacking energy: -47.791 Base-Backbone interact. energy: -0.153 local terms energy: -79.360924 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -10.374 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -214.295427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.295427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.494450 (E_RNA) where: Base-Base interactions energy: -135.368 where: short stacking energy: -70.906 Base-Backbone interact. energy: -0.066 local terms energy: -80.060567 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -16.527 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -196.301867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.301867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.734696 (E_RNA) where: Base-Base interactions energy: -117.168 where: short stacking energy: -75.309 Base-Backbone interact. energy: -0.088 local terms energy: -80.478173 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -152.398091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.398091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.507047 (E_RNA) where: Base-Base interactions energy: -89.794 where: short stacking energy: -56.857 Base-Backbone interact. energy: -0.355 local terms energy: -69.358141 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -166.419510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.419510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.645966 (E_RNA) where: Base-Base interactions energy: -92.462 where: short stacking energy: -53.995 Base-Backbone interact. energy: -0.278 local terms energy: -76.905836 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -127.232098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.232098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.708267 (E_RNA) where: Base-Base interactions energy: -75.274 where: short stacking energy: -42.632 Base-Backbone interact. energy: -0.308 local terms energy: -60.125787 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -110.905906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.905906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.325507 (E_RNA) where: Base-Base interactions energy: -58.007 where: short stacking energy: -49.605 Base-Backbone interact. energy: 0.553 local terms energy: -57.871442 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 4.420 (S_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: 327 Temperature: 0.900000 Total energy: -272.282993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.282993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.847447 (E_RNA) where: Base-Base interactions energy: -184.543 where: short stacking energy: -78.749 Base-Backbone interact. energy: 0.128 local terms energy: -94.432489 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 6.564 (S_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: 327 Temperature: 0.950000 Total energy: -261.965924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.965924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.756747 (E_RNA) where: Base-Base interactions energy: -185.572 where: short stacking energy: -78.417 Base-Backbone interact. energy: -0.406 local terms energy: -82.779236 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 6.791 (S_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: 327 Temperature: 1.000000 Total energy: -255.182237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.182237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.139316 (E_RNA) where: Base-Base interactions energy: -175.510 where: short stacking energy: -75.291 Base-Backbone interact. energy: -0.080 local terms energy: -86.548871 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 6.957 (S_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: 327 Temperature: 1.050000 Total energy: -237.574847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.574847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.480515 (E_RNA) where: Base-Base interactions energy: -159.452 where: short stacking energy: -65.656 Base-Backbone interact. energy: -0.816 local terms energy: -83.212537 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 5.906 (S_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: 327 Temperature: 1.100000 Total energy: -203.323739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.323739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.227685 (E_RNA) where: Base-Base interactions energy: -123.929 where: short stacking energy: -66.393 Base-Backbone interact. energy: -0.147 local terms energy: -84.151593 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. 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: -168.982061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.982061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.668058 (E_RNA) where: Base-Base interactions energy: -100.787 where: short stacking energy: -66.072 Base-Backbone interact. energy: -0.425 local terms energy: -79.456365 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 11.686 (S_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: -183.630757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.630757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.680505 (E_RNA) where: Base-Base interactions energy: -102.542 where: short stacking energy: -65.430 Base-Backbone interact. energy: -0.175 local terms energy: -83.963513 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -17.678 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: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -161.651357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.651357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.651058 (E_RNA) where: Base-Base interactions energy: -101.970 where: short stacking energy: -58.153 Base-Backbone interact. energy: -0.292 local terms energy: -68.388464 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -117.834482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.834482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.249970 (E_RNA) where: Base-Base interactions energy: -55.358 where: short stacking energy: -27.403 Base-Backbone interact. energy: -0.813 local terms energy: -65.079919 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -3.879 Dist. restrs. and SS energy: 3.415 (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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -103.584711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.584711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.925558 (E_RNA) where: Base-Base interactions energy: -39.110 where: short stacking energy: -28.642 Base-Backbone interact. energy: 0.180 local terms energy: -68.995083 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 4.341 (S_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: 328 Temperature: 0.900000 Total energy: -278.428228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.428228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.781979 (E_RNA) where: Base-Base interactions energy: -195.206 where: short stacking energy: -90.778 Base-Backbone interact. energy: -0.618 local terms energy: -88.958228 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 6.354 (S_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: 328 Temperature: 0.950000 Total energy: -273.304735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.304735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.330763 (E_RNA) where: Base-Base interactions energy: -194.778 where: short stacking energy: -86.478 Base-Backbone interact. energy: -0.288 local terms energy: -84.265223 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -246.995672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.995672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.316308 (E_RNA) where: Base-Base interactions energy: -173.039 where: short stacking energy: -72.950 Base-Backbone interact. energy: 0.654 local terms energy: -78.931505 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -216.694651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.694651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.799323 (E_RNA) where: Base-Base interactions energy: -134.955 where: short stacking energy: -64.057 Base-Backbone interact. energy: 4.995 local terms energy: -91.839989 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -178.904877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.904877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.410304 (E_RNA) where: Base-Base interactions energy: -100.093 where: short stacking energy: -62.995 Base-Backbone interact. energy: -0.453 local terms energy: -84.864529 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -206.709672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.709672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.514932 (E_RNA) where: Base-Base interactions energy: -149.452 where: short stacking energy: -73.111 Base-Backbone interact. energy: -0.388 local terms energy: -67.674949 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -11.309 Dist. restrs. and SS energy: 10.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -152.599320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.599320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.226116 (E_RNA) where: Base-Base interactions energy: -90.497 where: short stacking energy: -57.413 Base-Backbone interact. energy: -0.115 local terms energy: -70.614415 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -201.125843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.125843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.676339 (E_RNA) where: Base-Base interactions energy: -125.999 where: short stacking energy: -66.887 Base-Backbone interact. energy: -0.250 local terms energy: -77.426886 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -13.052 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -114.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.948433 (E_RNA) where: Base-Base interactions energy: -57.488 where: short stacking energy: -46.167 Base-Backbone interact. energy: -0.140 local terms energy: -60.319989 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -104.049957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.049957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.212294 (E_RNA) where: Base-Base interactions energy: -57.685 where: short stacking energy: -36.849 Base-Backbone interact. energy: -0.013 local terms energy: -49.514768 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: 0.966 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -272.898686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.898686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.023518 (E_RNA) where: Base-Base interactions energy: -183.113 where: short stacking energy: -77.211 Base-Backbone interact. energy: -0.802 local terms energy: -95.108060 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -270.824408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.824408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.717538 (E_RNA) where: Base-Base interactions energy: -183.509 where: short stacking energy: -77.759 Base-Backbone interact. energy: -1.255 local terms energy: -92.953827 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 6.893 (S_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: 329 Temperature: 1.000000 Total energy: -252.866370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.866370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.784512 (E_RNA) where: Base-Base interactions energy: -173.977 where: short stacking energy: -64.881 Base-Backbone interact. energy: 1.398 local terms energy: -85.206207 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 4.918 (S_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: 329 Temperature: 1.050000 Total energy: -205.936098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.936098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.288523 (E_RNA) where: Base-Base interactions energy: -127.184 where: short stacking energy: -68.806 Base-Backbone interact. energy: -1.184 local terms energy: -82.921266 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -175.925943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.925943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.954888 (E_RNA) where: Base-Base interactions energy: -90.052 where: short stacking energy: -60.016 Base-Backbone interact. energy: -0.326 local terms energy: -89.576152 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -176.966447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.966447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.065065 (E_RNA) where: Base-Base interactions energy: -108.747 where: short stacking energy: -56.645 Base-Backbone interact. energy: -0.288 local terms energy: -71.030090 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -179.735600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.735600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.731740 (E_RNA) where: Base-Base interactions energy: -107.888 where: short stacking energy: -48.000 Base-Backbone interact. energy: -0.215 local terms energy: -76.628583 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -181.502380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.502380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.182224 (E_RNA) where: Base-Base interactions energy: -107.071 where: short stacking energy: -53.264 Base-Backbone interact. energy: -0.180 local terms energy: -79.931227 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -11.888 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -102.395448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.395448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.216662 (E_RNA) where: Base-Base interactions energy: -44.407 where: short stacking energy: -32.993 Base-Backbone interact. energy: -0.678 local terms energy: -63.130992 where: bonds (distance) C4'-P energy: -10.305 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: 0.037 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -113.358880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.358880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.669189 (E_RNA) where: Base-Base interactions energy: -48.788 where: short stacking energy: -39.544 Base-Backbone interact. energy: -0.442 local terms energy: -68.438995 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -275.997560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.997560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.640348 (E_RNA) where: Base-Base interactions energy: -184.700 where: short stacking energy: -81.673 Base-Backbone interact. energy: -0.019 local terms energy: -95.920791 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -16.829 Dist. restrs. and SS energy: 4.643 (S_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: 330 Temperature: 0.950000 Total energy: -261.523576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.523576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.653702 (E_RNA) where: Base-Base interactions energy: -177.075 where: short stacking energy: -71.750 Base-Backbone interact. energy: -0.758 local terms energy: -88.820637 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 5.130 (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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -242.491393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.491393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.486978 (E_RNA) where: Base-Base interactions energy: -172.597 where: short stacking energy: -79.245 Base-Backbone interact. energy: -1.240 local terms energy: -73.649298 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 4.996 (S_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: -198.215856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.215856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.505956 (E_RNA) where: Base-Base interactions energy: -132.937 where: short stacking energy: -56.451 Base-Backbone interact. energy: -0.405 local terms energy: -69.163886 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -200.990535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.990535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.774051 (E_RNA) where: Base-Base interactions energy: -129.478 where: short stacking energy: -57.555 Base-Backbone interact. energy: -1.162 local terms energy: -74.133942 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -168.977653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.977653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.270641 (E_RNA) where: Base-Base interactions energy: -101.054 where: short stacking energy: -65.785 Base-Backbone interact. energy: -0.529 local terms energy: -72.687764 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 5.293 (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: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -207.794735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.794735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.947096 (E_RNA) where: Base-Base interactions energy: -128.193 where: short stacking energy: -76.068 Base-Backbone interact. energy: -0.164 local terms energy: -81.590092 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -177.368647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.368647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.056792 (E_RNA) where: Base-Base interactions energy: -106.512 where: short stacking energy: -56.913 Base-Backbone interact. energy: -0.097 local terms energy: -74.447849 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -112.646447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.646447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.746564 (E_RNA) where: Base-Base interactions energy: -55.901 where: short stacking energy: -40.635 Base-Backbone interact. energy: -0.474 local terms energy: -62.371040 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -97.594113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.594113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.917663 (E_RNA) where: Base-Base interactions energy: -47.206 where: short stacking energy: -33.923 Base-Backbone interact. energy: -0.075 local terms energy: -58.637082 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -276.152874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.152874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.497061 (E_RNA) where: Base-Base interactions energy: -190.578 where: short stacking energy: -88.723 Base-Backbone interact. energy: -1.015 local terms energy: -90.903457 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -262.500040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.500040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.127846 (E_RNA) where: Base-Base interactions energy: -186.147 where: short stacking energy: -72.724 Base-Backbone interact. energy: 0.604 local terms energy: -81.585447 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -264.082170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.082170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.190955 (E_RNA) where: Base-Base interactions energy: -184.226 where: short stacking energy: -81.859 Base-Backbone interact. energy: -0.460 local terms energy: -85.504738 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 6.109 (S_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: 331 Temperature: 1.050000 Total energy: -216.321501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.321501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.824518 (E_RNA) where: Base-Base interactions energy: -143.450 where: short stacking energy: -61.961 Base-Backbone interact. energy: -0.388 local terms energy: -77.986377 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 5.503 (S_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: 331 Temperature: 1.100000 Total energy: -206.804884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.804884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.487654 (E_RNA) where: Base-Base interactions energy: -137.738 where: short stacking energy: -60.957 Base-Backbone interact. energy: 1.139 local terms energy: -74.888936 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -8.785 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -162.835001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.835001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.078946 (E_RNA) where: Base-Base interactions energy: -93.764 where: short stacking energy: -63.400 Base-Backbone interact. energy: -0.077 local terms energy: -73.238627 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -137.820084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.820084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.657168 (E_RNA) where: Base-Base interactions energy: -72.955 where: short stacking energy: -38.468 Base-Backbone interact. energy: -0.274 local terms energy: -68.427358 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 3.837 (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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -170.562141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.562141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.371752 (E_RNA) where: Base-Base interactions energy: -99.751 where: short stacking energy: -54.445 Base-Backbone interact. energy: -0.073 local terms energy: -72.548040 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -12.108 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -104.914636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.914636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.579630 (E_RNA) where: Base-Base interactions energy: -48.909 where: short stacking energy: -32.946 Base-Backbone interact. energy: -0.140 local terms energy: -60.530947 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 4.665 (S_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: 331 Temperature: 1.350000 Total energy: -97.529651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.529651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.413462 (E_RNA) where: Base-Base interactions energy: -41.480 where: short stacking energy: -21.221 Base-Backbone interact. energy: -0.289 local terms energy: -57.644001 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: 4.152 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -278.104543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.104543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.942721 (E_RNA) where: Base-Base interactions energy: -190.253 where: short stacking energy: -85.302 Base-Backbone interact. energy: -1.231 local terms energy: -92.459567 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -244.589149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.589149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.819254 (E_RNA) where: Base-Base interactions energy: -166.113 where: short stacking energy: -75.553 Base-Backbone interact. energy: -0.623 local terms energy: -86.083012 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -259.049485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.049485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.799353 (E_RNA) where: Base-Base interactions energy: -180.530 where: short stacking energy: -80.234 Base-Backbone interact. energy: -0.796 local terms energy: -82.473537 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 4.750 (S_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: 332 Temperature: 1.050000 Total energy: -214.639567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.639567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.053980 (E_RNA) where: Base-Base interactions energy: -139.189 where: short stacking energy: -66.108 Base-Backbone interact. energy: -0.858 local terms energy: -81.007261 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: 6.414 (S_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: 332 Temperature: 1.100000 Total energy: -215.121716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.121716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.997012 (E_RNA) where: Base-Base interactions energy: -141.360 where: short stacking energy: -65.489 Base-Backbone interact. energy: -0.611 local terms energy: -79.026048 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. 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: -148.936273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.936273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.646873 (E_RNA) where: Base-Base interactions energy: -76.892 where: short stacking energy: -52.084 Base-Backbone interact. energy: -0.154 local terms energy: -74.601072 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -187.373020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.373020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.400372 (E_RNA) where: Base-Base interactions energy: -118.264 where: short stacking energy: -70.778 Base-Backbone interact. energy: 0.470 local terms energy: -71.606343 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 2.027 (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: 332 Temperature: 1.250000 Total energy: -134.897547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.897547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.669741 (E_RNA) where: Base-Base interactions energy: -63.391 where: short stacking energy: -49.330 Base-Backbone interact. energy: -0.117 local terms energy: -74.161513 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -12.983 Dist. restrs. and SS energy: 2.772 (S_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: 332 Temperature: 1.300000 Total energy: -123.484976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.484976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.281544 (E_RNA) where: Base-Base interactions energy: -62.052 where: short stacking energy: -33.613 Base-Backbone interact. energy: 3.044 local terms energy: -65.273971 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.797 (S_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: 332 Temperature: 1.350000 Total energy: -94.298339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.298339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.829575 (E_RNA) where: Base-Base interactions energy: -36.075 where: short stacking energy: -25.337 Base-Backbone interact. energy: -0.586 local terms energy: -61.168142 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -273.250421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.250421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.093489 (E_RNA) where: Base-Base interactions energy: -194.680 where: short stacking energy: -84.253 Base-Backbone interact. energy: -0.828 local terms energy: -83.585690 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -263.051989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.051989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.194328 (E_RNA) where: Base-Base interactions energy: -186.601 where: short stacking energy: -83.832 Base-Backbone interact. energy: -0.485 local terms energy: -81.107838 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 5.142 (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: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -259.558067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.558067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.162737 (E_RNA) where: Base-Base interactions energy: -181.279 where: short stacking energy: -73.230 Base-Backbone interact. energy: -0.580 local terms energy: -83.303325 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 5.605 (S_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: -218.686647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.686647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.300027 (E_RNA) where: Base-Base interactions energy: -146.443 where: short stacking energy: -76.094 Base-Backbone interact. energy: -0.432 local terms energy: -79.424875 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 7.613 (S_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: -207.277595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.277595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.715042 (E_RNA) where: Base-Base interactions energy: -127.650 where: short stacking energy: -65.831 Base-Backbone interact. energy: -0.278 local terms energy: -85.786985 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -168.254427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.254427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.121746 (E_RNA) where: Base-Base interactions energy: -98.163 where: short stacking energy: -57.628 Base-Backbone interact. energy: -1.087 local terms energy: -72.872538 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -10.350 Dist. restrs. and SS energy: 3.867 (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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -161.918532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.918532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.906936 (E_RNA) where: Base-Base interactions energy: -91.123 where: short stacking energy: -42.613 Base-Backbone interact. energy: 1.372 local terms energy: -73.156612 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -127.107669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.107669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.407337 (E_RNA) where: Base-Base interactions energy: -65.774 where: short stacking energy: -37.427 Base-Backbone interact. energy: 0.611 local terms energy: -64.243575 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. 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: -115.783996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.783996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.108282 (E_RNA) where: Base-Base interactions energy: -58.728 where: short stacking energy: -26.514 Base-Backbone interact. energy: -0.334 local terms energy: -63.045690 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -0.574 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -128.446989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.446989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.450030 (E_RNA) where: Base-Base interactions energy: -71.018 where: short stacking energy: -38.039 Base-Backbone interact. energy: -0.260 local terms energy: -61.171565 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -265.672486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.672486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.270352 (E_RNA) where: Base-Base interactions energy: -177.337 where: short stacking energy: -69.926 Base-Backbone interact. energy: -1.259 local terms energy: -91.674462 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 4.598 (S_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: 334 Temperature: 0.950000 Total energy: -261.179657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.179657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.988388 (E_RNA) where: Base-Base interactions energy: -179.505 where: short stacking energy: -80.784 Base-Backbone interact. energy: -0.804 local terms energy: -86.679330 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 5.809 (S_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: 334 Temperature: 1.000000 Total energy: -240.108422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.108422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.863445 (E_RNA) where: Base-Base interactions energy: -165.312 where: short stacking energy: -63.706 Base-Backbone interact. energy: -0.274 local terms energy: -79.277726 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 4.755 (S_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: 334 Temperature: 1.050000 Total energy: -244.549165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.549165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.306034 (E_RNA) where: Base-Base interactions energy: -171.343 where: short stacking energy: -68.198 Base-Backbone interact. energy: -0.112 local terms energy: -78.851742 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -189.258267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.258267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.185877 (E_RNA) where: Base-Base interactions energy: -119.798 where: short stacking energy: -64.538 Base-Backbone interact. energy: -0.246 local terms energy: -71.142262 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -13.621 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -198.408733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.408733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.636900 (E_RNA) where: Base-Base interactions energy: -120.621 where: short stacking energy: -63.795 Base-Backbone interact. energy: -0.144 local terms energy: -87.872421 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 10.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -165.469605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.469605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.385955 (E_RNA) where: Base-Base interactions energy: -95.952 where: short stacking energy: -62.290 Base-Backbone interact. energy: -0.760 local terms energy: -69.674085 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -140.631404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.631404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.109473 (E_RNA) where: Base-Base interactions energy: -61.549 where: short stacking energy: -45.158 Base-Backbone interact. energy: -0.192 local terms energy: -83.368719 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -12.502 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -119.112758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.112758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.413984 (E_RNA) where: Base-Base interactions energy: -64.186 where: short stacking energy: -30.344 Base-Backbone interact. energy: -0.132 local terms energy: -60.095449 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: 1.575 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. 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: -115.175096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.175096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.815021 (E_RNA) where: Base-Base interactions energy: -59.853 where: short stacking energy: -41.497 Base-Backbone interact. energy: -0.064 local terms energy: -56.898765 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -271.898307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.898307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.789103 (E_RNA) where: Base-Base interactions energy: -189.614 where: short stacking energy: -82.736 Base-Backbone interact. energy: -0.463 local terms energy: -87.712493 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -241.232738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.232738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.939753 (E_RNA) where: Base-Base interactions energy: -170.267 where: short stacking energy: -57.606 Base-Backbone interact. energy: 0.433 local terms energy: -77.105998 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -264.125074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.125074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.176823 (E_RNA) where: Base-Base interactions energy: -192.973 where: short stacking energy: -78.934 Base-Backbone interact. energy: -0.619 local terms energy: -76.584406 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 6.052 (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: 335 Temperature: 1.050000 Total energy: -231.097186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.097186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.291290 (E_RNA) where: Base-Base interactions energy: -147.407 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.266 local terms energy: -89.618100 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 6.194 (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: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -210.405944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.405944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.144145 (E_RNA) where: Base-Base interactions energy: -150.068 where: short stacking energy: -60.145 Base-Backbone interact. energy: -0.345 local terms energy: -71.731388 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -10.560 Dist. restrs. and SS energy: 11.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -224.328793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.328793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.957696 (E_RNA) where: Base-Base interactions energy: -139.209 where: short stacking energy: -71.517 Base-Backbone interact. energy: -1.508 local terms energy: -89.240601 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 5.629 (S_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: 335 Temperature: 1.200000 Total energy: -144.380010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.380010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.122586 (E_RNA) where: Base-Base interactions energy: -92.676 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.190 local terms energy: -55.257016 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 3.743 (S_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: 335 Temperature: 1.250000 Total energy: -143.677211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.677211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.274899 (E_RNA) where: Base-Base interactions energy: -87.546 where: short stacking energy: -37.259 Base-Backbone interact. energy: -0.415 local terms energy: -66.313836 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 10.598 (S_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: 335 Temperature: 1.300000 Total energy: -138.559183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.559183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.827787 (E_RNA) where: Base-Base interactions energy: -73.757 where: short stacking energy: -54.467 Base-Backbone interact. energy: -0.628 local terms energy: -67.443417 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -11.206 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. 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: -116.604116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.604116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.270405 (E_RNA) where: Base-Base interactions energy: -60.026 where: short stacking energy: -38.230 Base-Backbone interact. energy: -0.035 local terms energy: -59.209481 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -3.975 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -276.217442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.217442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.567416 (E_RNA) where: Base-Base interactions energy: -186.328 where: short stacking energy: -81.833 Base-Backbone interact. energy: -2.196 local terms energy: -95.042761 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -252.073635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.073635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.743001 (E_RNA) where: Base-Base interactions energy: -169.399 where: short stacking energy: -71.441 Base-Backbone interact. energy: -0.689 local terms energy: -87.654061 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -261.730937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.730937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.303797 (E_RNA) where: Base-Base interactions energy: -177.072 where: short stacking energy: -81.917 Base-Backbone interact. energy: -0.814 local terms energy: -89.417990 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -232.928885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.928885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.512028 (E_RNA) where: Base-Base interactions energy: -146.181 where: short stacking energy: -80.081 Base-Backbone interact. energy: -0.189 local terms energy: -88.142569 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -233.244665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.244665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.413834 (E_RNA) where: Base-Base interactions energy: -145.761 where: short stacking energy: -81.848 Base-Backbone interact. energy: -0.105 local terms energy: -93.547268 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -235.708873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.708873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.540979 (E_RNA) where: Base-Base interactions energy: -164.433 where: short stacking energy: -72.322 Base-Backbone interact. energy: -1.148 local terms energy: -76.959507 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -152.259672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.259672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.537585 (E_RNA) where: Base-Base interactions energy: -86.946 where: short stacking energy: -43.828 Base-Backbone interact. energy: 1.605 local terms energy: -73.196646 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -3.613 Dist. restrs. and SS energy: 6.278 (S_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: 336 Temperature: 1.250000 Total energy: -132.891109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.891109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.039451 (E_RNA) where: Base-Base interactions energy: -72.550 where: short stacking energy: -46.988 Base-Backbone interact. energy: -0.255 local terms energy: -63.234498 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: 0.823 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -144.331178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.331178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.981092 (E_RNA) where: Base-Base interactions energy: -75.480 where: short stacking energy: -43.585 Base-Backbone interact. energy: -0.808 local terms energy: -72.692607 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: 4.650 (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: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -116.952430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.952430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.860091 (E_RNA) where: Base-Base interactions energy: -59.096 where: short stacking energy: -41.804 Base-Backbone interact. energy: -0.221 local terms energy: -61.542902 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -275.130695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.130695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.656475 (E_RNA) where: Base-Base interactions energy: -186.795 where: short stacking energy: -84.992 Base-Backbone interact. energy: -1.330 local terms energy: -93.531506 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -269.164280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.164280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.790512 (E_RNA) where: Base-Base interactions energy: -182.039 where: short stacking energy: -84.086 Base-Backbone interact. energy: -0.722 local terms energy: -93.029715 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 6.626 (S_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: 337 Temperature: 1.000000 Total energy: -241.762985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.762985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.246517 (E_RNA) where: Base-Base interactions energy: -163.607 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.554 local terms energy: -83.085927 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -227.471574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.471574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.668401 (E_RNA) where: Base-Base interactions energy: -144.400 where: short stacking energy: -83.712 Base-Backbone interact. energy: -1.250 local terms energy: -84.018651 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -12.819 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: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -215.134654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.134654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.987279 (E_RNA) where: Base-Base interactions energy: -139.349 where: short stacking energy: -77.025 Base-Backbone interact. energy: -0.342 local terms energy: -82.296159 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 6.853 (S_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: 337 Temperature: 1.150000 Total energy: -214.837239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.837239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.202736 (E_RNA) where: Base-Base interactions energy: -142.634 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.223 local terms energy: -81.346121 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 9.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -141.290694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.290694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.060721 (E_RNA) where: Base-Base interactions energy: -86.600 where: short stacking energy: -48.538 Base-Backbone interact. energy: 0.315 local terms energy: -60.775958 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -2.068 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: 5.770 (S_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: 337 Temperature: 1.250000 Total energy: -155.484888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.484888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.558583 (E_RNA) where: Base-Base interactions energy: -86.071 where: short stacking energy: -47.323 Base-Backbone interact. energy: -1.127 local terms energy: -72.360980 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -14.119 Dist. restrs. and SS energy: 4.074 (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: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -139.367772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.367772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.062590 (E_RNA) where: Base-Base interactions energy: -78.745 where: short stacking energy: -44.250 Base-Backbone interact. energy: -0.506 local terms energy: -67.811449 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -125.319020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.319020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.194414 (E_RNA) where: Base-Base interactions energy: -57.953 where: short stacking energy: -41.635 Base-Backbone interact. energy: -0.118 local terms energy: -71.122520 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: 3.875 (S_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: 338 Temperature: 0.900000 Total energy: -271.372016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.372016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.177615 (E_RNA) where: Base-Base interactions energy: -188.629 where: short stacking energy: -84.366 Base-Backbone interact. energy: -0.065 local terms energy: -88.483292 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -272.817050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.817050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.498741 (E_RNA) where: Base-Base interactions energy: -184.518 where: short stacking energy: -83.143 Base-Backbone interact. energy: -0.645 local terms energy: -94.335463 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -228.227059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.227059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.727938 (E_RNA) where: Base-Base interactions energy: -145.801 where: short stacking energy: -81.077 Base-Backbone interact. energy: -0.331 local terms energy: -85.596442 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 3.501 (S_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: 338 Temperature: 1.050000 Total energy: -225.649493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.649493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.179895 (E_RNA) where: Base-Base interactions energy: -146.444 where: short stacking energy: -55.381 Base-Backbone interact. energy: -0.350 local terms energy: -84.385712 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 5.530 (S_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: 338 Temperature: 1.100000 Total energy: -234.796632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.796632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.691936 (E_RNA) where: Base-Base interactions energy: -171.799 where: short stacking energy: -67.502 Base-Backbone interact. energy: -0.403 local terms energy: -69.489974 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -222.463450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.463450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.106931 (E_RNA) where: Base-Base interactions energy: -145.350 where: short stacking energy: -83.733 Base-Backbone interact. energy: -0.029 local terms energy: -83.727875 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -167.603348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.603348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.163781 (E_RNA) where: Base-Base interactions energy: -95.118 where: short stacking energy: -47.932 Base-Backbone interact. energy: -0.942 local terms energy: -77.103452 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -137.164647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.164647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.340177 (E_RNA) where: Base-Base interactions energy: -81.960 where: short stacking energy: -44.558 Base-Backbone interact. energy: -0.527 local terms energy: -58.853276 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 4.176 (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: 338 Temperature: 1.300000 Total energy: -152.640702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.640702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.680994 (E_RNA) where: Base-Base interactions energy: -90.418 where: short stacking energy: -40.635 Base-Backbone interact. energy: -0.139 local terms energy: -64.124220 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: 0.592 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -99.303881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.303881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.970176 (E_RNA) where: Base-Base interactions energy: -43.686 where: short stacking energy: -30.018 Base-Backbone interact. energy: -0.128 local terms energy: -58.155530 where: bonds (distance) C4'-P energy: -10.429 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 2.666 (S_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: 339 Temperature: 0.900000 Total energy: -294.731661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.731661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.268580 (E_RNA) where: Base-Base interactions energy: -207.903 where: short stacking energy: -92.701 Base-Backbone interact. energy: -0.624 local terms energy: -92.741485 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -273.114235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.114235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.756227 (E_RNA) where: Base-Base interactions energy: -181.631 where: short stacking energy: -89.135 Base-Backbone interact. energy: 1.209 local terms energy: -99.334333 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -224.182010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.808541 (E_RNA) where: Base-Base interactions energy: -144.694 where: short stacking energy: -78.979 Base-Backbone interact. energy: -1.860 local terms energy: -84.255150 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -248.442550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.442550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.124052 (E_RNA) where: Base-Base interactions energy: -170.694 where: short stacking energy: -71.511 Base-Backbone interact. energy: -0.924 local terms energy: -82.506334 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 5.682 (S_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: 339 Temperature: 1.100000 Total energy: -220.679689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.679689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.718351 (E_RNA) where: Base-Base interactions energy: -156.179 where: short stacking energy: -54.775 Base-Backbone interact. energy: -0.292 local terms energy: -70.247517 where: bonds (distance) C4'-P energy: -10.026 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 6.039 (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: 339 Temperature: 1.150000 Total energy: -158.968187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.968187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.074119 (E_RNA) where: Base-Base interactions energy: -86.242 where: short stacking energy: -53.452 Base-Backbone interact. energy: -0.607 local terms energy: -78.225910 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -11.349 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -210.296290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.296290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.762497 (E_RNA) where: Base-Base interactions energy: -137.230 where: short stacking energy: -68.263 Base-Backbone interact. energy: -0.221 local terms energy: -78.311520 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 5.466 (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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -162.183161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.183161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.428741 (E_RNA) where: Base-Base interactions energy: -90.257 where: short stacking energy: -46.527 Base-Backbone interact. energy: 0.132 local terms energy: -73.303676 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -127.320248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.320248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.978041 (E_RNA) where: Base-Base interactions energy: -59.313 where: short stacking energy: -37.787 Base-Backbone interact. energy: -0.921 local terms energy: -72.743838 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -106.211180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.211180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.835801 (E_RNA) where: Base-Base interactions energy: -58.215 where: short stacking energy: -30.395 Base-Backbone interact. energy: 0.651 local terms energy: -51.271713 where: bonds (distance) C4'-P energy: -8.212 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -4.250 Dist. restrs. and SS energy: 2.625 (S_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: 340 Temperature: 0.900000 Total energy: -291.127142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.127142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.816495 (E_RNA) where: Base-Base interactions energy: -200.081 where: short stacking energy: -86.612 Base-Backbone interact. energy: -0.769 local terms energy: -96.966658 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -262.516685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.516685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.995302 (E_RNA) where: Base-Base interactions energy: -179.725 where: short stacking energy: -90.611 Base-Backbone interact. energy: -0.321 local terms energy: -87.950162 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 5.479 (S_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: 340 Temperature: 1.000000 Total energy: -253.383308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.383308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.071045 (E_RNA) where: Base-Base interactions energy: -175.243 where: short stacking energy: -67.905 Base-Backbone interact. energy: -0.163 local terms energy: -82.664548 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -225.091606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.091606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.731430 (E_RNA) where: Base-Base interactions energy: -152.816 where: short stacking energy: -83.307 Base-Backbone interact. energy: -0.310 local terms energy: -78.605080 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 6.640 (S_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: 340 Temperature: 1.100000 Total energy: -205.330987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.330987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.239339 (E_RNA) where: Base-Base interactions energy: -132.099 where: short stacking energy: -60.492 Base-Backbone interact. energy: 0.442 local terms energy: -79.582869 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -191.724263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.724263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.737545 (E_RNA) where: Base-Base interactions energy: -127.003 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.502 local terms energy: -70.232465 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -171.747117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.747117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.994311 (E_RNA) where: Base-Base interactions energy: -99.528 where: short stacking energy: -55.054 Base-Backbone interact. energy: -0.145 local terms energy: -74.321658 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -14.357 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: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -132.720073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.720073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.489667 (E_RNA) where: Base-Base interactions energy: -77.695 where: short stacking energy: -36.612 Base-Backbone interact. energy: -0.964 local terms energy: -61.831255 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. 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: -110.631743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.631743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.163058 (E_RNA) where: Base-Base interactions energy: -55.626 where: short stacking energy: -43.483 Base-Backbone interact. energy: -1.056 local terms energy: -56.481178 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 2.531 (S_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: 340 Temperature: 1.350000 Total energy: -114.443091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.443091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.816117 (E_RNA) where: Base-Base interactions energy: -48.387 where: short stacking energy: -40.393 Base-Backbone interact. energy: -0.232 local terms energy: -68.197051 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -8.743 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: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -275.613996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.613996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.728789 (E_RNA) where: Base-Base interactions energy: -190.334 where: short stacking energy: -86.217 Base-Backbone interact. energy: 0.654 local terms energy: -92.048726 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 6.115 (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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -281.243205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.243205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.980358 (E_RNA) where: Base-Base interactions energy: -191.569 where: short stacking energy: -77.851 Base-Backbone interact. energy: -0.983 local terms energy: -94.429021 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -268.660276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.660276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.810354 (E_RNA) where: Base-Base interactions energy: -184.506 where: short stacking energy: -84.520 Base-Backbone interact. energy: -0.692 local terms energy: -92.613046 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -209.353768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.353768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.344123 (E_RNA) where: Base-Base interactions energy: -130.662 where: short stacking energy: -75.713 Base-Backbone interact. energy: -0.544 local terms energy: -85.137648 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 6.990 (S_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: 341 Temperature: 1.100000 Total energy: -193.115204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.115204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.309824 (E_RNA) where: Base-Base interactions energy: -117.171 where: short stacking energy: -53.545 Base-Backbone interact. energy: -0.098 local terms energy: -84.040939 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -168.937839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.937839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.737739 (E_RNA) where: Base-Base interactions energy: -102.106 where: short stacking energy: -58.523 Base-Backbone interact. energy: -0.256 local terms energy: -68.375519 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -165.588447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.588447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.270952 (E_RNA) where: Base-Base interactions energy: -104.798 where: short stacking energy: -43.220 Base-Backbone interact. energy: -1.836 local terms energy: -66.637372 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. 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: -154.073341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.073341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.546272 (E_RNA) where: Base-Base interactions energy: -93.445 where: short stacking energy: -49.049 Base-Backbone interact. energy: -0.364 local terms energy: -61.736849 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -7.075 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: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -139.031574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.031574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.428173 (E_RNA) where: Base-Base interactions energy: -76.008 where: short stacking energy: -44.738 Base-Backbone interact. energy: 0.352 local terms energy: -67.772685 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 4.397 (S_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: 341 Temperature: 1.350000 Total energy: -109.197579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.197579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.687389 (E_RNA) where: Base-Base interactions energy: -50.218 where: short stacking energy: -27.329 Base-Backbone interact. energy: -0.411 local terms energy: -63.057779 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -4.321 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -282.714736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.714736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.030522 (E_RNA) where: Base-Base interactions energy: -192.322 where: short stacking energy: -87.742 Base-Backbone interact. energy: -0.394 local terms energy: -96.314700 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -271.049558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.049558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.391321 (E_RNA) where: Base-Base interactions energy: -190.308 where: short stacking energy: -83.641 Base-Backbone interact. energy: -0.320 local terms energy: -86.762968 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -251.365868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.365868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.030685 (E_RNA) where: Base-Base interactions energy: -180.450 where: short stacking energy: -72.266 Base-Backbone interact. energy: 0.462 local terms energy: -79.042934 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -227.782599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.782599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.649602 (E_RNA) where: Base-Base interactions energy: -146.955 where: short stacking energy: -84.841 Base-Backbone interact. energy: -0.398 local terms energy: -86.296020 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -198.421692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.421692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.270517 (E_RNA) where: Base-Base interactions energy: -121.941 where: short stacking energy: -70.137 Base-Backbone interact. energy: -0.867 local terms energy: -80.462552 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 4.849 (S_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: 342 Temperature: 1.150000 Total energy: -182.741246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.741246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.750760 (E_RNA) where: Base-Base interactions energy: -116.819 where: short stacking energy: -52.965 Base-Backbone interact. energy: 0.107 local terms energy: -72.039192 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -10.154 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -191.790569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.790569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.972404 (E_RNA) where: Base-Base interactions energy: -118.989 where: short stacking energy: -62.344 Base-Backbone interact. energy: -0.430 local terms energy: -76.553282 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 4.182 (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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -136.909317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.287780 (E_RNA) where: Base-Base interactions energy: -67.589 where: short stacking energy: -41.277 Base-Backbone interact. energy: -0.015 local terms energy: -74.683912 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -119.377654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.377654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.609190 (E_RNA) where: Base-Base interactions energy: -54.807 where: short stacking energy: -30.472 Base-Backbone interact. energy: -0.678 local terms energy: -65.123641 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: 0.091 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: 342 Temperature: 1.350000 Total energy: -114.732581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.732581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.965583 (E_RNA) where: Base-Base interactions energy: -61.542 where: short stacking energy: -41.677 Base-Backbone interact. energy: -0.023 local terms energy: -61.401418 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -280.654631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.654631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.280853 (E_RNA) where: Base-Base interactions energy: -202.806 where: short stacking energy: -84.776 Base-Backbone interact. energy: -1.141 local terms energy: -84.333398 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -274.604246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.604246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.476613 (E_RNA) where: Base-Base interactions energy: -191.403 where: short stacking energy: -82.116 Base-Backbone interact. energy: -0.605 local terms energy: -88.467988 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -263.408346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.408346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.374779 (E_RNA) where: Base-Base interactions energy: -179.795 where: short stacking energy: -82.942 Base-Backbone interact. energy: -0.664 local terms energy: -90.915445 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 7.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -213.154304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.154304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.946070 (E_RNA) where: Base-Base interactions energy: -139.790 where: short stacking energy: -65.345 Base-Backbone interact. energy: -0.445 local terms energy: -80.710919 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -194.192073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.192073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.812916 (E_RNA) where: Base-Base interactions energy: -119.398 where: short stacking energy: -68.592 Base-Backbone interact. energy: -0.686 local terms energy: -75.728448 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -10.622 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: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -203.837210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.837210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.182623 (E_RNA) where: Base-Base interactions energy: -132.921 where: short stacking energy: -63.423 Base-Backbone interact. energy: 2.210 local terms energy: -76.471631 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. 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: -178.739819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.739819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.166996 (E_RNA) where: Base-Base interactions energy: -109.374 where: short stacking energy: -59.966 Base-Backbone interact. energy: -0.124 local terms energy: -73.669120 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 4.427 (S_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: 343 Temperature: 1.250000 Total energy: -130.247308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.247308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.750748 (E_RNA) where: Base-Base interactions energy: -75.913 where: short stacking energy: -36.915 Base-Backbone interact. energy: -0.201 local terms energy: -61.636799 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -112.493566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.493566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.450842 (E_RNA) where: Base-Base interactions energy: -52.129 where: short stacking energy: -46.920 Base-Backbone interact. energy: -0.136 local terms energy: -67.185854 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -108.915553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.915553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.163349 (E_RNA) where: Base-Base interactions energy: -58.673 where: short stacking energy: -38.499 Base-Backbone interact. energy: -0.236 local terms energy: -52.253729 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -9.943 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 2.248 (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: 344 Temperature: 0.900000 Total energy: -259.687243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.687243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.482778 (E_RNA) where: Base-Base interactions energy: -177.209 where: short stacking energy: -77.348 Base-Backbone interact. energy: 0.076 local terms energy: -88.349589 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -282.909258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.909258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.444355 (E_RNA) where: Base-Base interactions energy: -197.032 where: short stacking energy: -88.341 Base-Backbone interact. energy: -1.494 local terms energy: -91.919260 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -17.693 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -268.317117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.317117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.382675 (E_RNA) where: Base-Base interactions energy: -190.325 where: short stacking energy: -80.409 Base-Backbone interact. energy: -1.617 local terms energy: -85.439953 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 9.066 (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: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -233.873287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.873287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.743350 (E_RNA) where: Base-Base interactions energy: -155.582 where: short stacking energy: -69.573 Base-Backbone interact. energy: -0.670 local terms energy: -84.490825 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 6.870 (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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -209.726272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.726272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.329157 (E_RNA) where: Base-Base interactions energy: -136.317 where: short stacking energy: -82.793 Base-Backbone interact. energy: -0.035 local terms energy: -74.977338 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -178.462472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.462472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.955213 (E_RNA) where: Base-Base interactions energy: -100.040 where: short stacking energy: -56.135 Base-Backbone interact. energy: -0.298 local terms energy: -81.617138 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 3.493 (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: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -171.984395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.984395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.432141 (E_RNA) where: Base-Base interactions energy: -110.019 where: short stacking energy: -61.543 Base-Backbone interact. energy: 0.573 local terms energy: -67.985565 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -11.055 Dist. restrs. and SS energy: 5.448 (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: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -142.931490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.931490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.535967 (E_RNA) where: Base-Base interactions energy: -80.097 where: short stacking energy: -52.729 Base-Backbone interact. energy: -0.352 local terms energy: -68.087673 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -114.155343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.155343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.669529 (E_RNA) where: Base-Base interactions energy: -52.788 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.988 local terms energy: -64.870351 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. 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: -94.365066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.365066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.614284 (E_RNA) where: Base-Base interactions energy: -34.601 where: short stacking energy: -33.350 Base-Backbone interact. energy: 0.290 local terms energy: -65.303579 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: 2.444 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -270.323536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.323536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.035516 (E_RNA) where: Base-Base interactions energy: -182.989 where: short stacking energy: -88.138 Base-Backbone interact. energy: -0.295 local terms energy: -93.752037 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -276.937351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.937351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.704720 (E_RNA) where: Base-Base interactions energy: -197.992 where: short stacking energy: -88.249 Base-Backbone interact. energy: -2.066 local terms energy: -84.647272 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -276.879268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.879268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.073670 (E_RNA) where: Base-Base interactions energy: -201.264 where: short stacking energy: -89.956 Base-Backbone interact. energy: 0.403 local terms energy: -85.212167 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -237.844767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.844767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.822732 (E_RNA) where: Base-Base interactions energy: -155.213 where: short stacking energy: -74.190 Base-Backbone interact. energy: -0.348 local terms energy: -87.261734 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -194.550545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.550545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.928732 (E_RNA) where: Base-Base interactions energy: -123.080 where: short stacking energy: -61.019 Base-Backbone interact. energy: -0.225 local terms energy: -71.623596 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -10.926 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -189.584208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.584208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.410403 (E_RNA) where: Base-Base interactions energy: -118.589 where: short stacking energy: -62.662 Base-Backbone interact. energy: -0.539 local terms energy: -78.282526 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -178.984675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.984675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.908807 (E_RNA) where: Base-Base interactions energy: -120.577 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.022 local terms energy: -64.309946 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -11.856 Dist. restrs. and SS energy: 5.924 (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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -126.344657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.344657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.222186 (E_RNA) where: Base-Base interactions energy: -63.836 where: short stacking energy: -36.707 Base-Backbone interact. energy: -0.253 local terms energy: -64.133106 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -133.482118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.482118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.285526 (E_RNA) where: Base-Base interactions energy: -83.350 where: short stacking energy: -47.355 Base-Backbone interact. energy: 0.215 local terms energy: -53.150439 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -9.044 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 2.803 (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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -96.546616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.546616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.678861 (E_RNA) where: Base-Base interactions energy: -42.841 where: short stacking energy: -26.403 Base-Backbone interact. energy: -0.388 local terms energy: -56.448969 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: 1.407 Dist. restrs. and SS energy: 3.132 (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: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -274.213820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.213820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.856064 (E_RNA) where: Base-Base interactions energy: -184.949 where: short stacking energy: -83.766 Base-Backbone interact. energy: -0.419 local terms energy: -95.488128 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -260.553206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.553206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.544026 (E_RNA) where: Base-Base interactions energy: -184.861 where: short stacking energy: -70.355 Base-Backbone interact. energy: -0.496 local terms energy: -82.187032 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -268.462745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.462745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.280169 (E_RNA) where: Base-Base interactions energy: -189.140 where: short stacking energy: -85.472 Base-Backbone interact. energy: -0.657 local terms energy: -87.483068 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 8.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -221.614743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.614743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.662971 (E_RNA) where: Base-Base interactions energy: -135.034 where: short stacking energy: -67.671 Base-Backbone interact. energy: -0.037 local terms energy: -92.591804 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 6.048 (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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -186.129393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.129393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.774757 (E_RNA) where: Base-Base interactions energy: -112.629 where: short stacking energy: -56.085 Base-Backbone interact. energy: 0.788 local terms energy: -78.933233 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -12.163 Dist. restrs. and SS energy: 4.645 (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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -221.229794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.229794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.684582 (E_RNA) where: Base-Base interactions energy: -142.417 where: short stacking energy: -82.783 Base-Backbone interact. energy: 0.096 local terms energy: -80.364023 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -176.355122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.355122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.953314 (E_RNA) where: Base-Base interactions energy: -102.407 where: short stacking energy: -57.702 Base-Backbone interact. energy: -0.351 local terms energy: -75.195829 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -121.890259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.890259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.964871 (E_RNA) where: Base-Base interactions energy: -54.425 where: short stacking energy: -39.005 Base-Backbone interact. energy: -0.103 local terms energy: -70.437140 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -103.937455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.937455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.175280 (E_RNA) where: Base-Base interactions energy: -44.807 where: short stacking energy: -38.883 Base-Backbone interact. energy: -0.327 local terms energy: -68.040965 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 9.238 (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: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -93.784585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.784585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.086112 (E_RNA) where: Base-Base interactions energy: -37.284 where: short stacking energy: -32.583 Base-Backbone interact. energy: -0.104 local terms energy: -58.698220 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -9.273 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -4.754 Dist. restrs. and SS energy: 2.302 (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: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -273.584968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.584968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.652466 (E_RNA) where: Base-Base interactions energy: -184.666 where: short stacking energy: -76.810 Base-Backbone interact. energy: -1.188 local terms energy: -94.799252 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 7.067 (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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -272.857549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.857549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.541523 (E_RNA) where: Base-Base interactions energy: -193.264 where: short stacking energy: -91.137 Base-Backbone interact. energy: -1.164 local terms energy: -85.113333 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -248.968926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.968926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.093359 (E_RNA) where: Base-Base interactions energy: -165.861 where: short stacking energy: -71.487 Base-Backbone interact. energy: -0.272 local terms energy: -90.960434 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -210.750866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.750866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.513245 (E_RNA) where: Base-Base interactions energy: -128.970 where: short stacking energy: -66.948 Base-Backbone interact. energy: -0.237 local terms energy: -93.306526 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 11.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -211.734296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.734296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.373865 (E_RNA) where: Base-Base interactions energy: -142.668 where: short stacking energy: -63.382 Base-Backbone interact. energy: -0.461 local terms energy: -76.244734 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -174.744344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.744344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.951629 (E_RNA) where: Base-Base interactions energy: -107.041 where: short stacking energy: -57.533 Base-Backbone interact. energy: 0.555 local terms energy: -71.465660 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -3.989 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: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -202.742540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.742540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.075792 (E_RNA) where: Base-Base interactions energy: -128.100 where: short stacking energy: -67.640 Base-Backbone interact. energy: -1.020 local terms energy: -75.955935 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -13.729 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: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -113.400588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.400588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.647976 (E_RNA) where: Base-Base interactions energy: -49.195 where: short stacking energy: -33.207 Base-Backbone interact. energy: 0.236 local terms energy: -65.689296 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -115.539184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.539184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.802436 (E_RNA) where: Base-Base interactions energy: -60.048 where: short stacking energy: -34.238 Base-Backbone interact. energy: -0.327 local terms energy: -59.428075 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -112.116077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.116077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.277345 (E_RNA) where: Base-Base interactions energy: -52.064 where: short stacking energy: -35.526 Base-Backbone interact. energy: 0.735 local terms energy: -62.948394 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -0.518 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -276.353429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.353429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.918656 (E_RNA) where: Base-Base interactions energy: -190.442 where: short stacking energy: -81.058 Base-Backbone interact. energy: -0.732 local terms energy: -91.744256 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -275.643966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.643966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.385212 (E_RNA) where: Base-Base interactions energy: -190.732 where: short stacking energy: -78.667 Base-Backbone interact. energy: -0.354 local terms energy: -92.299222 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. 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: -252.644724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.644724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.177757 (E_RNA) where: Base-Base interactions energy: -178.778 where: short stacking energy: -75.812 Base-Backbone interact. energy: 0.273 local terms energy: -80.672612 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -218.160115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.160115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.538105 (E_RNA) where: Base-Base interactions energy: -135.094 where: short stacking energy: -74.678 Base-Backbone interact. energy: -0.160 local terms energy: -93.283650 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 10.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -185.094881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.094881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.120449 (E_RNA) where: Base-Base interactions energy: -105.141 where: short stacking energy: -55.936 Base-Backbone interact. energy: -0.343 local terms energy: -81.636432 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -233.071553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.071553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.506845 (E_RNA) where: Base-Base interactions energy: -165.065 where: short stacking energy: -71.108 Base-Backbone interact. energy: -0.649 local terms energy: -72.792660 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -194.715868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.715868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.063672 (E_RNA) where: Base-Base interactions energy: -114.773 where: short stacking energy: -73.099 Base-Backbone interact. energy: -0.119 local terms energy: -85.171741 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 5.348 (S_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: 348 Temperature: 1.250000 Total energy: -126.144684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.144684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.728276 (E_RNA) where: Base-Base interactions energy: -63.205 where: short stacking energy: -39.629 Base-Backbone interact. energy: 1.291 local terms energy: -65.814168 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -118.397472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.397472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.519491 (E_RNA) where: Base-Base interactions energy: -58.242 where: short stacking energy: -35.403 Base-Backbone interact. energy: -0.148 local terms energy: -63.129630 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 3.122 (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: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -116.104894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.104894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.231258 (E_RNA) where: Base-Base interactions energy: -59.993 where: short stacking energy: -44.273 Base-Backbone interact. energy: -0.071 local terms energy: -58.166851 where: bonds (distance) C4'-P energy: -8.281 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 2.126 (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: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -280.417719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.417719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.618637 (E_RNA) where: Base-Base interactions energy: -197.761 where: short stacking energy: -92.044 Base-Backbone interact. energy: -0.702 local terms energy: -87.156225 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -282.053904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.053904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.248504 (E_RNA) where: Base-Base interactions energy: -202.533 where: short stacking energy: -91.328 Base-Backbone interact. energy: -0.322 local terms energy: -87.393432 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -266.854096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.854096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.813146 (E_RNA) where: Base-Base interactions energy: -182.260 where: short stacking energy: -80.935 Base-Backbone interact. energy: -1.019 local terms energy: -90.533917 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 6.959 (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: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -198.738107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.738107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.926262 (E_RNA) where: Base-Base interactions energy: -117.954 where: short stacking energy: -71.951 Base-Backbone interact. energy: 0.922 local terms energy: -85.894823 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 4.188 (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: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -224.336098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.336098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.246392 (E_RNA) where: Base-Base interactions energy: -142.584 where: short stacking energy: -71.343 Base-Backbone interact. energy: -0.037 local terms energy: -85.625590 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -227.871144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.871144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.463030 (E_RNA) where: Base-Base interactions energy: -154.063 where: short stacking energy: -69.197 Base-Backbone interact. energy: 0.061 local terms energy: -80.460424 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -13.549 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -178.763340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.763340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.719735 (E_RNA) where: Base-Base interactions energy: -111.904 where: short stacking energy: -59.098 Base-Backbone interact. energy: -0.107 local terms energy: -67.708647 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -141.310687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.310687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.328585 (E_RNA) where: Base-Base interactions energy: -69.468 where: short stacking energy: -40.286 Base-Backbone interact. energy: -0.314 local terms energy: -73.546969 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -11.254 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: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -113.513478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.513478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.652726 (E_RNA) where: Base-Base interactions energy: -53.003 where: short stacking energy: -49.621 Base-Backbone interact. energy: -0.139 local terms energy: -68.511193 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: 8.139 (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: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -120.476190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.476190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.801178 (E_RNA) where: Base-Base interactions energy: -62.085 where: short stacking energy: -45.750 Base-Backbone interact. energy: 0.386 local terms energy: -66.102295 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 7.325 (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: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -271.056838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.056838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.492190 (E_RNA) where: Base-Base interactions energy: -187.386 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.591 local terms energy: -90.514736 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 7.435 (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: 350 Temperature: 0.950000 Total energy: -277.217463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.217463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.980058 (E_RNA) where: Base-Base interactions energy: -189.563 where: short stacking energy: -83.571 Base-Backbone interact. energy: -2.246 local terms energy: -92.171624 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 6.763 (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: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -234.050107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.050107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.003948 (E_RNA) where: Base-Base interactions energy: -150.391 where: short stacking energy: -80.298 Base-Backbone interact. energy: -0.058 local terms energy: -89.554957 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 5.954 (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: 350 Temperature: 1.050000 Total energy: -258.108058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.108058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.566430 (E_RNA) where: Base-Base interactions energy: -174.667 where: short stacking energy: -79.015 Base-Backbone interact. energy: 0.192 local terms energy: -90.091886 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 6.458 (S_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: 350 Temperature: 1.100000 Total energy: -243.969398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.969398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.103430 (E_RNA) where: Base-Base interactions energy: -168.522 where: short stacking energy: -63.570 Base-Backbone interact. energy: -1.286 local terms energy: -80.294930 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 6.134 (S_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: 350 Temperature: 1.150000 Total energy: -216.956881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.956881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.397894 (E_RNA) where: Base-Base interactions energy: -146.257 where: short stacking energy: -76.991 Base-Backbone interact. energy: 0.176 local terms energy: -77.316928 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -150.704322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.704322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.482729 (E_RNA) where: Base-Base interactions energy: -77.661 where: short stacking energy: -58.122 Base-Backbone interact. energy: -0.078 local terms energy: -74.743764 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -179.339143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.339143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.611855 (E_RNA) where: Base-Base interactions energy: -103.303 where: short stacking energy: -62.429 Base-Backbone interact. energy: -0.567 local terms energy: -78.742087 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -120.714042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.714042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.855342 (E_RNA) where: Base-Base interactions energy: -59.731 where: short stacking energy: -38.472 Base-Backbone interact. energy: -0.249 local terms energy: -62.874799 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -2.899 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: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -100.034007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.034007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.549986 (E_RNA) where: Base-Base interactions energy: -46.154 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.586 local terms energy: -58.810017 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -278.777886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.777886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.885200 (E_RNA) where: Base-Base interactions energy: -193.339 where: short stacking energy: -81.315 Base-Backbone interact. energy: -0.765 local terms energy: -92.780524 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -259.544837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.544837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.959501 (E_RNA) where: Base-Base interactions energy: -182.069 where: short stacking energy: -71.201 Base-Backbone interact. energy: -0.668 local terms energy: -83.222241 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 6.415 (S_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: 351 Temperature: 1.000000 Total energy: -224.407542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.407542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.186111 (E_RNA) where: Base-Base interactions energy: -137.783 where: short stacking energy: -78.447 Base-Backbone interact. energy: -0.002 local terms energy: -91.400688 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 4.779 (S_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: 351 Temperature: 1.050000 Total energy: -244.263428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.263428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.330262 (E_RNA) where: Base-Base interactions energy: -163.745 where: short stacking energy: -74.877 Base-Backbone interact. energy: -0.221 local terms energy: -86.364889 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -253.042560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.042560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.129716 (E_RNA) where: Base-Base interactions energy: -179.271 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.206 local terms energy: -80.652887 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -15.431 Dist. restrs. and SS energy: 7.087 (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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -208.821399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.821399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.053226 (E_RNA) where: Base-Base interactions energy: -137.079 where: short stacking energy: -68.074 Base-Backbone interact. energy: -0.595 local terms energy: -80.378327 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 9.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -151.342889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.342889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.793018 (E_RNA) where: Base-Base interactions energy: -73.966 where: short stacking energy: -54.552 Base-Backbone interact. energy: -0.192 local terms energy: -79.634676 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -14.986 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: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -171.051877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.051877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.838887 (E_RNA) where: Base-Base interactions energy: -106.543 where: short stacking energy: -59.138 Base-Backbone interact. energy: 0.182 local terms energy: -66.477563 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -112.281369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.281369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.047279 (E_RNA) where: Base-Base interactions energy: -65.006 where: short stacking energy: -36.265 Base-Backbone interact. energy: 0.294 local terms energy: -57.334737 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 9.766 (S_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: 351 Temperature: 1.350000 Total energy: -97.126898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.126898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.774328 (E_RNA) where: Base-Base interactions energy: -54.535 where: short stacking energy: -33.329 Base-Backbone interact. energy: -0.273 local terms energy: -49.965751 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -274.224243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.224243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.665218 (E_RNA) where: Base-Base interactions energy: -190.608 where: short stacking energy: -80.067 Base-Backbone interact. energy: -1.160 local terms energy: -88.896609 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -271.421965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.421965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.613009 (E_RNA) where: Base-Base interactions energy: -191.575 where: short stacking energy: -78.978 Base-Backbone interact. energy: -0.991 local terms energy: -89.047181 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 10.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -262.583811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.583811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.438501 (E_RNA) where: Base-Base interactions energy: -173.018 where: short stacking energy: -79.555 Base-Backbone interact. energy: -0.672 local terms energy: -95.748766 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -221.073631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.073631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.387397 (E_RNA) where: Base-Base interactions energy: -137.482 where: short stacking energy: -75.916 Base-Backbone interact. energy: -1.640 local terms energy: -89.265498 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -215.140654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.140654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.143800 (E_RNA) where: Base-Base interactions energy: -149.760 where: short stacking energy: -64.725 Base-Backbone interact. energy: -0.667 local terms energy: -71.716117 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -11.646 Dist. restrs. and SS energy: 7.003 (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: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -186.155884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.155884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.223351 (E_RNA) where: Base-Base interactions energy: -116.610 where: short stacking energy: -59.066 Base-Backbone interact. energy: -0.567 local terms energy: -75.046945 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 6.067 (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: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -165.670146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.670146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.661825 (E_RNA) where: Base-Base interactions energy: -103.478 where: short stacking energy: -57.340 Base-Backbone interact. energy: -0.088 local terms energy: -67.095546 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. 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: -175.645216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.645216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.336292 (E_RNA) where: Base-Base interactions energy: -102.107 where: short stacking energy: -47.152 Base-Backbone interact. energy: -0.231 local terms energy: -74.998103 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -134.048114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.048114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.506038 (E_RNA) where: Base-Base interactions energy: -73.609 where: short stacking energy: -42.455 Base-Backbone interact. energy: -0.283 local terms energy: -64.613639 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -2.605 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 4.458 (S_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: 352 Temperature: 1.350000 Total energy: -106.154352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.154352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.444572 (E_RNA) where: Base-Base interactions energy: -44.445 where: short stacking energy: -25.189 Base-Backbone interact. energy: 0.300 local terms energy: -65.299424 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -0.589 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -277.953774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.953774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.525629 (E_RNA) where: Base-Base interactions energy: -189.295 where: short stacking energy: -77.134 Base-Backbone interact. energy: -0.298 local terms energy: -93.932733 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 5.572 (S_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: 353 Temperature: 0.950000 Total energy: -261.362434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.362434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.909878 (E_RNA) where: Base-Base interactions energy: -185.773 where: short stacking energy: -77.606 Base-Backbone interact. energy: -0.834 local terms energy: -82.303085 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -269.256791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.256791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.387963 (E_RNA) where: Base-Base interactions energy: -185.712 where: short stacking energy: -77.580 Base-Backbone interact. energy: -0.604 local terms energy: -90.072615 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 7.131 (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: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -219.753516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.753516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.449252 (E_RNA) where: Base-Base interactions energy: -147.223 where: short stacking energy: -78.730 Base-Backbone interact. energy: -0.234 local terms energy: -78.991621 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -227.921579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.921579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.951592 (E_RNA) where: Base-Base interactions energy: -148.534 where: short stacking energy: -75.258 Base-Backbone interact. energy: -0.332 local terms energy: -85.085756 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -191.253938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.253938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.890747 (E_RNA) where: Base-Base interactions energy: -120.537 where: short stacking energy: -65.076 Base-Backbone interact. energy: -0.435 local terms energy: -70.918412 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.637 (S_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: 353 Temperature: 1.200000 Total energy: -183.991986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.991986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.020504 (E_RNA) where: Base-Base interactions energy: -122.060 where: short stacking energy: -59.926 Base-Backbone interact. energy: -0.118 local terms energy: -68.842539 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 7.029 (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: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -134.374312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.374312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.696441 (E_RNA) where: Base-Base interactions energy: -69.193 where: short stacking energy: -40.802 Base-Backbone interact. energy: -0.884 local terms energy: -69.620015 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -166.518505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.518505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.124752 (E_RNA) where: Base-Base interactions energy: -101.824 where: short stacking energy: -68.753 Base-Backbone interact. energy: -0.141 local terms energy: -68.159547 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 3.606 (S_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: 353 Temperature: 1.350000 Total energy: -98.684471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.684471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.912405 (E_RNA) where: Base-Base interactions energy: -42.077 where: short stacking energy: -29.370 Base-Backbone interact. energy: -0.301 local terms energy: -61.534742 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 5.228 (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: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -275.588942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.588942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.852537 (E_RNA) where: Base-Base interactions energy: -193.265 where: short stacking energy: -90.787 Base-Backbone interact. energy: -0.874 local terms energy: -92.712947 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 11.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -276.857772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.857772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.398353 (E_RNA) where: Base-Base interactions energy: -186.378 where: short stacking energy: -83.316 Base-Backbone interact. energy: -0.860 local terms energy: -96.160096 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 6.541 (S_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: 354 Temperature: 1.000000 Total energy: -268.682065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.682065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.803644 (E_RNA) where: Base-Base interactions energy: -182.671 where: short stacking energy: -83.846 Base-Backbone interact. energy: -0.587 local terms energy: -91.545510 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -235.250508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.250508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.400677 (E_RNA) where: Base-Base interactions energy: -145.477 where: short stacking energy: -78.021 Base-Backbone interact. energy: -0.167 local terms energy: -94.756097 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -212.641310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.641310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.698778 (E_RNA) where: Base-Base interactions energy: -126.274 where: short stacking energy: -76.879 Base-Backbone interact. energy: -0.046 local terms energy: -87.379003 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -222.760516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.760516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.610625 (E_RNA) where: Base-Base interactions energy: -152.367 where: short stacking energy: -78.167 Base-Backbone interact. energy: 0.695 local terms energy: -75.939065 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 4.850 (S_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: 354 Temperature: 1.200000 Total energy: -193.217152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.217152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.818138 (E_RNA) where: Base-Base interactions energy: -124.245 where: short stacking energy: -55.153 Base-Backbone interact. energy: -0.992 local terms energy: -73.580370 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: 5.601 (S_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: 354 Temperature: 1.250000 Total energy: -168.006068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.006068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.255895 (E_RNA) where: Base-Base interactions energy: -93.337 where: short stacking energy: -62.892 Base-Backbone interact. energy: -0.413 local terms energy: -80.505564 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 6.250 (S_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: 354 Temperature: 1.300000 Total energy: -122.066436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.066436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.641434 (E_RNA) where: Base-Base interactions energy: -62.797 where: short stacking energy: -44.024 Base-Backbone interact. energy: -0.416 local terms energy: -61.427881 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -9.097 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: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -163.437100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.437100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.839588 (E_RNA) where: Base-Base interactions energy: -98.535 where: short stacking energy: -55.714 Base-Backbone interact. energy: -0.155 local terms energy: -68.149470 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -282.756062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.756062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.777396 (E_RNA) where: Base-Base interactions energy: -194.542 where: short stacking energy: -79.735 Base-Backbone interact. energy: -0.012 local terms energy: -94.223698 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 6.021 (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: 355 Temperature: 0.950000 Total energy: -273.449244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.449244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.519544 (E_RNA) where: Base-Base interactions energy: -193.198 where: short stacking energy: -86.102 Base-Backbone interact. energy: -0.637 local terms energy: -86.684658 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -264.184500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.184500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.450094 (E_RNA) where: Base-Base interactions energy: -178.990 where: short stacking energy: -80.558 Base-Backbone interact. energy: 3.659 local terms energy: -95.118750 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -216.670309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.670309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.143673 (E_RNA) where: Base-Base interactions energy: -146.013 where: short stacking energy: -78.246 Base-Backbone interact. energy: -0.071 local terms energy: -77.059496 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 6.473 (S_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: 355 Temperature: 1.100000 Total energy: -203.359038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.359038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.899887 (E_RNA) where: Base-Base interactions energy: -125.119 where: short stacking energy: -79.439 Base-Backbone interact. energy: -0.198 local terms energy: -82.583260 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -234.367751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.367751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.762078 (E_RNA) where: Base-Base interactions energy: -143.676 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.078 local terms energy: -97.007893 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -191.071097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.071097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.423743 (E_RNA) where: Base-Base interactions energy: -116.941 where: short stacking energy: -59.532 Base-Backbone interact. energy: -1.390 local terms energy: -80.092054 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -12.254 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -135.112791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.112791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.843948 (E_RNA) where: Base-Base interactions energy: -66.028 where: short stacking energy: -38.675 Base-Backbone interact. energy: -1.004 local terms energy: -71.811682 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 3.731 (S_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: 355 Temperature: 1.300000 Total energy: -117.140706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.140706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.626391 (E_RNA) where: Base-Base interactions energy: -49.329 where: short stacking energy: -29.518 Base-Backbone interact. energy: -0.092 local terms energy: -69.205917 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -4.187 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: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -147.982388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.982388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.379036 (E_RNA) where: Base-Base interactions energy: -90.193 where: short stacking energy: -41.687 Base-Backbone interact. energy: 0.888 local terms energy: -64.074395 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 5.397 (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: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -278.460405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.460405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.822401 (E_RNA) where: Base-Base interactions energy: -191.937 where: short stacking energy: -82.551 Base-Backbone interact. energy: 0.072 local terms energy: -92.957277 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 6.362 (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: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -269.643272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.643272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.060792 (E_RNA) where: Base-Base interactions energy: -185.054 where: short stacking energy: -85.473 Base-Backbone interact. energy: -0.547 local terms energy: -89.460343 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -251.928545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.928545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.546308 (E_RNA) where: Base-Base interactions energy: -162.160 where: short stacking energy: -93.677 Base-Backbone interact. energy: -0.785 local terms energy: -96.601483 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 7.618 (S_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: 356 Temperature: 1.050000 Total energy: -263.417678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.417678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.006809 (E_RNA) where: Base-Base interactions energy: -184.323 where: short stacking energy: -77.345 Base-Backbone interact. energy: -0.835 local terms energy: -85.848828 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -218.071788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.071788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.463343 (E_RNA) where: Base-Base interactions energy: -143.209 where: short stacking energy: -74.634 Base-Backbone interact. energy: -0.363 local terms energy: -80.890520 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -187.964576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.964576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.542578 (E_RNA) where: Base-Base interactions energy: -108.377 where: short stacking energy: -64.567 Base-Backbone interact. energy: -0.037 local terms energy: -81.128641 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -16.046 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: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -193.732865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.732865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.335537 (E_RNA) where: Base-Base interactions energy: -123.840 where: short stacking energy: -69.470 Base-Backbone interact. energy: 1.902 local terms energy: -75.397577 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 3.603 (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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -117.803489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.803489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.641760 (E_RNA) where: Base-Base interactions energy: -50.574 where: short stacking energy: -36.999 Base-Backbone interact. energy: 0.634 local terms energy: -69.702230 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -11.331 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: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -156.989206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.989206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.906480 (E_RNA) where: Base-Base interactions energy: -91.064 where: short stacking energy: -50.224 Base-Backbone interact. energy: 0.284 local terms energy: -68.127322 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -10.042 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: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -99.706735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.706735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.170278 (E_RNA) where: Base-Base interactions energy: -46.659 where: short stacking energy: -32.688 Base-Backbone interact. energy: -0.299 local terms energy: -56.212348 where: bonds (distance) C4'-P energy: -9.889 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -277.595493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.595493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.942234 (E_RNA) where: Base-Base interactions energy: -190.498 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.881 local terms energy: -92.562339 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 6.347 (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: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -261.355244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.355244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.288979 (E_RNA) where: Base-Base interactions energy: -182.633 where: short stacking energy: -77.462 Base-Backbone interact. energy: -0.598 local terms energy: -84.057463 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 5.934 (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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -240.440936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.440936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.931824 (E_RNA) where: Base-Base interactions energy: -151.737 where: short stacking energy: -76.889 Base-Backbone interact. energy: -0.190 local terms energy: -94.004272 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -211.737835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.737835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.462147 (E_RNA) where: Base-Base interactions energy: -135.328 where: short stacking energy: -69.774 Base-Backbone interact. energy: -0.084 local terms energy: -83.050470 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -11.224 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -247.358164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.358164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.926412 (E_RNA) where: Base-Base interactions energy: -175.614 where: short stacking energy: -73.905 Base-Backbone interact. energy: -0.124 local terms energy: -80.188989 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 8.568 (S_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: -189.501381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.501381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.805459 (E_RNA) where: Base-Base interactions energy: -129.515 where: short stacking energy: -53.100 Base-Backbone interact. energy: 0.137 local terms energy: -71.426778 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 11.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -193.243809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.243809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.690262 (E_RNA) where: Base-Base interactions energy: -118.231 where: short stacking energy: -60.230 Base-Backbone interact. energy: -0.037 local terms energy: -76.422280 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. 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: -141.728988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.728988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.723173 (E_RNA) where: Base-Base interactions energy: -79.438 where: short stacking energy: -48.866 Base-Backbone interact. energy: 0.077 local terms energy: -66.362657 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 3.994 (S_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: 357 Temperature: 1.300000 Total energy: -114.171569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.171569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.491769 (E_RNA) where: Base-Base interactions energy: -44.993 where: short stacking energy: -34.380 Base-Backbone interact. energy: -0.561 local terms energy: -73.937904 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: 5.320 (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: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -115.921356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.921356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.904810 (E_RNA) where: Base-Base interactions energy: -45.110 where: short stacking energy: -31.592 Base-Backbone interact. energy: -0.154 local terms energy: -71.640877 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. 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: -288.986544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.986544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.080746 (E_RNA) where: Base-Base interactions energy: -207.237 where: short stacking energy: -91.965 Base-Backbone interact. energy: -0.394 local terms energy: -89.449968 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 8.094 (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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -258.643351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.643351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.423977 (E_RNA) where: Base-Base interactions energy: -182.629 where: short stacking energy: -72.908 Base-Backbone interact. energy: -0.410 local terms energy: -81.384613 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 5.781 (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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -258.910306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.910306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.186827 (E_RNA) where: Base-Base interactions energy: -164.051 where: short stacking energy: -93.898 Base-Backbone interact. energy: -0.533 local terms energy: -100.602503 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -222.947731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.947731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.456127 (E_RNA) where: Base-Base interactions energy: -138.749 where: short stacking energy: -76.169 Base-Backbone interact. energy: -0.359 local terms energy: -90.347797 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 6.508 (S_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: 358 Temperature: 1.100000 Total energy: -224.486870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.486870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.610803 (E_RNA) where: Base-Base interactions energy: -159.053 where: short stacking energy: -65.948 Base-Backbone interact. energy: -0.208 local terms energy: -70.349919 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -189.629996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.629996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.504079 (E_RNA) where: Base-Base interactions energy: -122.305 where: short stacking energy: -57.997 Base-Backbone interact. energy: -0.013 local terms energy: -74.185970 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -142.088673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.088673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.343699 (E_RNA) where: Base-Base interactions energy: -72.645 where: short stacking energy: -48.759 Base-Backbone interact. energy: -0.025 local terms energy: -72.673482 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -118.903462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.903462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.749287 (E_RNA) where: Base-Base interactions energy: -65.162 where: short stacking energy: -19.679 Base-Backbone interact. energy: -0.132 local terms energy: -58.455329 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -0.686 Dist. restrs. and SS energy: 4.846 (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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -105.644801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.644801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.784817 (E_RNA) where: Base-Base interactions energy: -50.003 where: short stacking energy: -31.704 Base-Backbone interact. energy: -0.556 local terms energy: -57.225569 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: 2.215 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: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -102.315756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.315756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.226577 (E_RNA) where: Base-Base interactions energy: -41.194 where: short stacking energy: -27.914 Base-Backbone interact. energy: 0.475 local terms energy: -63.507711 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -0.850 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -282.350273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.350273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.342626 (E_RNA) where: Base-Base interactions energy: -202.538 where: short stacking energy: -86.966 Base-Backbone interact. energy: -0.349 local terms energy: -87.455890 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 7.992 (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: 359 Temperature: 0.950000 Total energy: -251.704093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.704093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.625218 (E_RNA) where: Base-Base interactions energy: -166.814 where: short stacking energy: -86.217 Base-Backbone interact. energy: -0.278 local terms energy: -91.533224 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 6.921 (S_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: 359 Temperature: 1.000000 Total energy: -251.068212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.068212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.181037 (E_RNA) where: Base-Base interactions energy: -178.908 where: short stacking energy: -67.410 Base-Backbone interact. energy: 0.757 local terms energy: -78.030166 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -12.305 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -233.734928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.734928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.085704 (E_RNA) where: Base-Base interactions energy: -164.074 where: short stacking energy: -69.840 Base-Backbone interact. energy: 0.439 local terms energy: -73.451445 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -226.562813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.562813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.120391 (E_RNA) where: Base-Base interactions energy: -151.486 where: short stacking energy: -85.985 Base-Backbone interact. energy: -0.064 local terms energy: -86.570153 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 11.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -198.268132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.268132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.873249 (E_RNA) where: Base-Base interactions energy: -119.003 where: short stacking energy: -59.646 Base-Backbone interact. energy: -0.858 local terms energy: -82.012577 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -152.576854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.576854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.535574 (E_RNA) where: Base-Base interactions energy: -91.880 where: short stacking energy: -56.262 Base-Backbone interact. energy: -0.225 local terms energy: -64.430427 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -159.226344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.226344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.899397 (E_RNA) where: Base-Base interactions energy: -84.406 where: short stacking energy: -45.344 Base-Backbone interact. energy: -0.320 local terms energy: -76.173862 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -105.989632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.989632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.674237 (E_RNA) where: Base-Base interactions energy: -48.462 where: short stacking energy: -47.474 Base-Backbone interact. energy: -0.098 local terms energy: -66.113997 where: bonds (distance) C4'-P energy: -9.055 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 8.685 (S_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: 359 Temperature: 1.350000 Total energy: -111.479183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.479183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.175564 (E_RNA) where: Base-Base interactions energy: -48.116 where: short stacking energy: -25.220 Base-Backbone interact. energy: -0.614 local terms energy: -67.445176 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: 1.972 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -280.788228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.788228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.505272 (E_RNA) where: Base-Base interactions energy: -205.903 where: short stacking energy: -82.847 Base-Backbone interact. energy: -1.212 local terms energy: -81.390380 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 7.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -255.433515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.433515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.242147 (E_RNA) where: Base-Base interactions energy: -168.584 where: short stacking energy: -90.470 Base-Backbone interact. energy: -0.899 local terms energy: -90.759436 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -244.793930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.793930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.102222 (E_RNA) where: Base-Base interactions energy: -168.668 where: short stacking energy: -77.221 Base-Backbone interact. energy: -0.282 local terms energy: -81.152995 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -14.168 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -250.312661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.312661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.631096 (E_RNA) where: Base-Base interactions energy: -179.026 where: short stacking energy: -73.880 Base-Backbone interact. energy: -0.318 local terms energy: -78.286576 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -233.662203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.662203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.912375 (E_RNA) where: Base-Base interactions energy: -157.369 where: short stacking energy: -80.577 Base-Backbone interact. energy: -0.058 local terms energy: -84.484746 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 8.250 (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: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -191.639018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.639018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.815577 (E_RNA) where: Base-Base interactions energy: -123.509 where: short stacking energy: -56.675 Base-Backbone interact. energy: -0.425 local terms energy: -72.881672 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -176.093437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.093437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.932910 (E_RNA) where: Base-Base interactions energy: -102.345 where: short stacking energy: -62.144 Base-Backbone interact. energy: -0.372 local terms energy: -78.216197 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -12.626 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -145.680716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.680716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.788211 (E_RNA) where: Base-Base interactions energy: -87.177 where: short stacking energy: -47.274 Base-Backbone interact. energy: -0.586 local terms energy: -60.025244 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 2.107 (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: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -121.020966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.020966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.722286 (E_RNA) where: Base-Base interactions energy: -63.070 where: short stacking energy: -33.227 Base-Backbone interact. energy: -0.104 local terms energy: -64.548714 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 6.701 (S_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: 360 Temperature: 1.350000 Total energy: -111.231176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.231176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.723074 (E_RNA) where: Base-Base interactions energy: -48.441 where: short stacking energy: -32.446 Base-Backbone interact. energy: 0.732 local terms energy: -65.014779 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -3.804 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: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -278.808513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.808513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.315592 (E_RNA) where: Base-Base interactions energy: -193.412 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.744 local terms energy: -93.159656 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -261.818482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.818482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.315852 (E_RNA) where: Base-Base interactions energy: -182.434 where: short stacking energy: -77.023 Base-Backbone interact. energy: 0.967 local terms energy: -84.848922 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -12.894 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -250.393523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.393523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.838278 (E_RNA) where: Base-Base interactions energy: -154.454 where: short stacking energy: -88.772 Base-Backbone interact. energy: -0.236 local terms energy: -100.148348 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -215.620664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.620664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.081121 (E_RNA) where: Base-Base interactions energy: -137.280 where: short stacking energy: -77.309 Base-Backbone interact. energy: -0.084 local terms energy: -88.717466 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 10.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -245.463439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.463439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.263620 (E_RNA) where: Base-Base interactions energy: -175.164 where: short stacking energy: -76.656 Base-Backbone interact. energy: -0.627 local terms energy: -76.473285 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -178.022506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.022506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.071266 (E_RNA) where: Base-Base interactions energy: -115.476 where: short stacking energy: -72.843 Base-Backbone interact. energy: 0.748 local terms energy: -66.342541 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -183.498057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.498057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.048838 (E_RNA) where: Base-Base interactions energy: -116.973 where: short stacking energy: -62.395 Base-Backbone interact. energy: -0.284 local terms energy: -73.791834 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -146.504505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.504505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.877288 (E_RNA) where: Base-Base interactions energy: -94.064 where: short stacking energy: -36.461 Base-Backbone interact. energy: -0.579 local terms energy: -58.234072 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 6.373 (S_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: 361 Temperature: 1.300000 Total energy: -136.614406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.614406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.507419 (E_RNA) where: Base-Base interactions energy: -73.914 where: short stacking energy: -56.758 Base-Backbone interact. energy: -0.080 local terms energy: -67.514119 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 4.893 (S_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: 361 Temperature: 1.350000 Total energy: -114.723557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.723557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.425484 (E_RNA) where: Base-Base interactions energy: -50.645 where: short stacking energy: -28.645 Base-Backbone interact. energy: -0.257 local terms energy: -65.523252 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -250.274744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.274744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.143456 (E_RNA) where: Base-Base interactions energy: -176.283 where: short stacking energy: -72.829 Base-Backbone interact. energy: -0.373 local terms energy: -78.487429 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 4.869 (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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -282.824041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.824041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.162314 (E_RNA) where: Base-Base interactions energy: -202.897 where: short stacking energy: -87.101 Base-Backbone interact. energy: -0.689 local terms energy: -87.576758 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -235.478912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.478912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.192651 (E_RNA) where: Base-Base interactions energy: -157.457 where: short stacking energy: -74.051 Base-Backbone interact. energy: -0.498 local terms energy: -83.237908 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -190.169079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.169079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.298800 (E_RNA) where: Base-Base interactions energy: -111.467 where: short stacking energy: -68.489 Base-Backbone interact. energy: -0.094 local terms energy: -82.738101 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -14.348 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -214.430722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.430722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.834243 (E_RNA) where: Base-Base interactions energy: -130.483 where: short stacking energy: -78.355 Base-Backbone interact. energy: -0.042 local terms energy: -85.308686 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 1.404 (S_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: 362 Temperature: 1.150000 Total energy: -233.827245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.827245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.423445 (E_RNA) where: Base-Base interactions energy: -158.959 where: short stacking energy: -76.143 Base-Backbone interact. energy: -0.259 local terms energy: -79.205181 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -184.676308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.676308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.618466 (E_RNA) where: Base-Base interactions energy: -118.538 where: short stacking energy: -58.394 Base-Backbone interact. energy: 0.254 local terms energy: -68.334309 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -1.007 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -149.041230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.041230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.385737 (E_RNA) where: Base-Base interactions energy: -85.441 where: short stacking energy: -46.362 Base-Backbone interact. energy: 0.025 local terms energy: -69.969770 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -118.499493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.499493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.338042 (E_RNA) where: Base-Base interactions energy: -55.682 where: short stacking energy: -28.333 Base-Backbone interact. energy: -0.688 local terms energy: -67.968113 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 5.839 (S_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: 362 Temperature: 1.350000 Total energy: -114.525907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.525907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.805096 (E_RNA) where: Base-Base interactions energy: -64.325 where: short stacking energy: -21.236 Base-Backbone interact. energy: -0.401 local terms energy: -51.078877 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -0.938 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -242.080397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.080397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.148993 (E_RNA) where: Base-Base interactions energy: -165.371 where: short stacking energy: -73.382 Base-Backbone interact. energy: -0.494 local terms energy: -84.283999 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 8.069 (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: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -266.607926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.607926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.396903 (E_RNA) where: Base-Base interactions energy: -182.833 where: short stacking energy: -84.141 Base-Backbone interact. energy: 1.854 local terms energy: -91.417843 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -235.501580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.501580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.330349 (E_RNA) where: Base-Base interactions energy: -150.510 where: short stacking energy: -87.101 Base-Backbone interact. energy: -0.882 local terms energy: -91.938851 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 7.829 (S_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: 363 Temperature: 1.050000 Total energy: -247.371997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.371997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.342675 (E_RNA) where: Base-Base interactions energy: -145.239 where: short stacking energy: -92.480 Base-Backbone interact. energy: -0.010 local terms energy: -103.093054 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.971 (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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -193.718561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.718561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.035722 (E_RNA) where: Base-Base interactions energy: -111.860 where: short stacking energy: -62.329 Base-Backbone interact. energy: -0.925 local terms energy: -84.250599 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -236.853172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.853172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.654636 (E_RNA) where: Base-Base interactions energy: -158.919 where: short stacking energy: -65.276 Base-Backbone interact. energy: -1.113 local terms energy: -82.622404 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -164.129338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.129338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.843258 (E_RNA) where: Base-Base interactions energy: -99.625 where: short stacking energy: -46.556 Base-Backbone interact. energy: 1.356 local terms energy: -67.573947 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -136.880024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.880024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.843835 (E_RNA) where: Base-Base interactions energy: -85.204 where: short stacking energy: -45.147 Base-Backbone interact. energy: 1.832 local terms energy: -60.471963 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 6.964 (S_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: 363 Temperature: 1.300000 Total energy: -135.980690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.980690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.104582 (E_RNA) where: Base-Base interactions energy: -59.954 where: short stacking energy: -36.382 Base-Backbone interact. energy: -0.224 local terms energy: -79.926595 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -9.785 Dist. restrs. and SS energy: 4.124 (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: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -122.245877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.245877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.006996 (E_RNA) where: Base-Base interactions energy: -68.170 where: short stacking energy: -44.669 Base-Backbone interact. energy: -0.898 local terms energy: -58.939094 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -290.815183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.815183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.445775 (E_RNA) where: Base-Base interactions energy: -210.367 where: short stacking energy: -94.848 Base-Backbone interact. energy: -1.148 local terms energy: -85.930780 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -256.508228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.508228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.104963 (E_RNA) where: Base-Base interactions energy: -175.200 where: short stacking energy: -69.863 Base-Backbone interact. energy: -0.182 local terms energy: -87.723400 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 6.597 (S_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: 364 Temperature: 1.000000 Total energy: -257.444586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.444586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.288078 (E_RNA) where: Base-Base interactions energy: -160.574 where: short stacking energy: -103.725 Base-Backbone interact. energy: -0.089 local terms energy: -97.625024 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -237.233677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.233677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.180108 (E_RNA) where: Base-Base interactions energy: -149.690 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.391 local terms energy: -94.099280 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -246.935335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.935335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.273717 (E_RNA) where: Base-Base interactions energy: -165.656 where: short stacking energy: -69.320 Base-Backbone interact. energy: -1.953 local terms energy: -85.665452 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -14.528 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -201.868165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.868165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.782187 (E_RNA) where: Base-Base interactions energy: -130.664 where: short stacking energy: -67.429 Base-Backbone interact. energy: -0.875 local terms energy: -75.242701 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 4.914 (S_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: 364 Temperature: 1.200000 Total energy: -164.747423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.747423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.207129 (E_RNA) where: Base-Base interactions energy: -103.035 where: short stacking energy: -56.086 Base-Backbone interact. energy: -0.959 local terms energy: -66.212765 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -145.275193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.275193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.269787 (E_RNA) where: Base-Base interactions energy: -75.256 where: short stacking energy: -40.126 Base-Backbone interact. energy: -0.145 local terms energy: -77.868881 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 7.995 (S_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: 364 Temperature: 1.300000 Total energy: -126.959987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.959987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.538349 (E_RNA) where: Base-Base interactions energy: -70.560 where: short stacking energy: -39.559 Base-Backbone interact. energy: -0.360 local terms energy: -62.618442 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 6.578 (S_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: 364 Temperature: 1.350000 Total energy: -109.504866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.504866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.839324 (E_RNA) where: Base-Base interactions energy: -56.396 where: short stacking energy: -34.143 Base-Backbone interact. energy: 0.841 local terms energy: -60.284289 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -278.836490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.836490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.977804 (E_RNA) where: Base-Base interactions energy: -188.962 where: short stacking energy: -80.988 Base-Backbone interact. energy: -0.248 local terms energy: -95.767680 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -269.765000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.765000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.275977 (E_RNA) where: Base-Base interactions energy: -191.636 where: short stacking energy: -89.638 Base-Backbone interact. energy: -0.411 local terms energy: -84.229228 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -248.382449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.382449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.009769 (E_RNA) where: Base-Base interactions energy: -149.456 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.193 local terms energy: -101.360745 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 2.627 (S_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: 365 Temperature: 1.050000 Total energy: -259.037773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.037773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.073345 (E_RNA) where: Base-Base interactions energy: -184.929 where: short stacking energy: -85.037 Base-Backbone interact. energy: -0.059 local terms energy: -82.085334 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 8.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -221.681739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.681739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.994822 (E_RNA) where: Base-Base interactions energy: -144.783 where: short stacking energy: -80.929 Base-Backbone interact. energy: 1.684 local terms energy: -91.895970 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 13.313 (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: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -162.917257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.917257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.700808 (E_RNA) where: Base-Base interactions energy: -98.037 where: short stacking energy: -56.101 Base-Backbone interact. energy: 1.300 local terms energy: -76.963795 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -174.734799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.734799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.564919 (E_RNA) where: Base-Base interactions energy: -106.791 where: short stacking energy: -47.409 Base-Backbone interact. energy: -0.216 local terms energy: -77.557988 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 9.830 (S_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: 365 Temperature: 1.250000 Total energy: -145.088615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.088615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.262360 (E_RNA) where: Base-Base interactions energy: -80.310 where: short stacking energy: -53.257 Base-Backbone interact. energy: -0.227 local terms energy: -67.725032 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -90.346990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.346990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.079516 (E_RNA) where: Base-Base interactions energy: -36.334 where: short stacking energy: -27.084 Base-Backbone interact. energy: 0.725 local terms energy: -61.470572 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 6.733 (S_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: 365 Temperature: 1.350000 Total energy: -99.573319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.573319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.543758 (E_RNA) where: Base-Base interactions energy: -62.535 where: short stacking energy: -34.136 Base-Backbone interact. energy: -0.255 local terms energy: -43.753840 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -5.168 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: 0.098 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -272.458639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.458639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.589655 (E_RNA) where: Base-Base interactions energy: -193.612 where: short stacking energy: -79.930 Base-Backbone interact. energy: -0.728 local terms energy: -86.249109 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -265.372623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.372623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.222529 (E_RNA) where: Base-Base interactions energy: -189.483 where: short stacking energy: -83.625 Base-Backbone interact. energy: -0.326 local terms energy: -83.413684 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 7.850 (S_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: 366 Temperature: 1.000000 Total energy: -255.284027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.284027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.630305 (E_RNA) where: Base-Base interactions energy: -177.273 where: short stacking energy: -75.710 Base-Backbone interact. energy: 0.312 local terms energy: -85.669309 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 7.346 (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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -243.465988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.465988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.846659 (E_RNA) where: Base-Base interactions energy: -140.817 where: short stacking energy: -84.640 Base-Backbone interact. energy: -0.068 local terms energy: -104.961850 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -195.913025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.913025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.007867 (E_RNA) where: Base-Base interactions energy: -125.927 where: short stacking energy: -64.322 Base-Backbone interact. energy: -0.482 local terms energy: -73.599067 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -184.358767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.358767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.750603 (E_RNA) where: Base-Base interactions energy: -115.786 where: short stacking energy: -66.560 Base-Backbone interact. energy: -0.644 local terms energy: -72.320371 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 4.392 (S_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: 366 Temperature: 1.200000 Total energy: -147.352444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.352444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.206476 (E_RNA) where: Base-Base interactions energy: -90.409 where: short stacking energy: -45.847 Base-Backbone interact. energy: -0.249 local terms energy: -61.548618 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -10.725 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -145.937528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.937528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.908854 (E_RNA) where: Base-Base interactions energy: -84.918 where: short stacking energy: -40.442 Base-Backbone interact. energy: 0.290 local terms energy: -66.281504 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 4.971 (S_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: 366 Temperature: 1.300000 Total energy: -126.170741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.170741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.328021 (E_RNA) where: Base-Base interactions energy: -71.813 where: short stacking energy: -32.905 Base-Backbone interact. energy: -0.600 local terms energy: -60.915584 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: 2.680 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -93.950989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.950989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.548324 (E_RNA) where: Base-Base interactions energy: -35.654 where: short stacking energy: -22.639 Base-Backbone interact. energy: -0.017 local terms energy: -62.876997 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: 3.610 Dist. restrs. and SS energy: 4.597 (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: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -270.218744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.218744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.978935 (E_RNA) where: Base-Base interactions energy: -189.171 where: short stacking energy: -76.918 Base-Backbone interact. energy: -0.270 local terms energy: -88.537740 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -264.147289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.147289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.539561 (E_RNA) where: Base-Base interactions energy: -188.813 where: short stacking energy: -80.387 Base-Backbone interact. energy: -1.210 local terms energy: -81.516136 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 7.392 (S_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: 367 Temperature: 1.000000 Total energy: -271.469887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.469887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.860175 (E_RNA) where: Base-Base interactions energy: -187.957 where: short stacking energy: -82.739 Base-Backbone interact. energy: 0.561 local terms energy: -92.463384 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 8.390 (S_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: 367 Temperature: 1.050000 Total energy: -241.650472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.650472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.349384 (E_RNA) where: Base-Base interactions energy: -145.268 where: short stacking energy: -80.700 Base-Backbone interact. energy: -0.031 local terms energy: -97.049797 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -213.020074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.020074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.469059 (E_RNA) where: Base-Base interactions energy: -135.587 where: short stacking energy: -74.633 Base-Backbone interact. energy: -0.046 local terms energy: -83.835936 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 6.449 (S_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: 367 Temperature: 1.150000 Total energy: -176.717188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.717188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.112905 (E_RNA) where: Base-Base interactions energy: -115.451 where: short stacking energy: -56.187 Base-Backbone interact. energy: -0.804 local terms energy: -63.857839 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 3.396 (S_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: -167.330257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.330257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.339541 (E_RNA) where: Base-Base interactions energy: -96.172 where: short stacking energy: -60.770 Base-Backbone interact. energy: 0.581 local terms energy: -74.748372 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 3.009 (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: 367 Temperature: 1.250000 Total energy: -120.289628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.289628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.204227 (E_RNA) where: Base-Base interactions energy: -62.992 where: short stacking energy: -35.012 Base-Backbone interact. energy: -1.060 local terms energy: -60.151893 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 3.915 (S_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: 367 Temperature: 1.300000 Total energy: -114.821757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.821757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.405097 (E_RNA) where: Base-Base interactions energy: -57.983 where: short stacking energy: -35.397 Base-Backbone interact. energy: 0.822 local terms energy: -61.244044 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -10.631 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -106.164214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.164214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.502171 (E_RNA) where: Base-Base interactions energy: -51.254 where: short stacking energy: -37.436 Base-Backbone interact. energy: -0.244 local terms energy: -56.004214 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -9.116 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -2.643 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: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -287.915773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.915773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.400844 (E_RNA) where: Base-Base interactions energy: -203.951 where: short stacking energy: -83.032 Base-Backbone interact. energy: -0.230 local terms energy: -92.220155 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -275.386035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.386035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.664264 (E_RNA) where: Base-Base interactions energy: -183.107 where: short stacking energy: -81.093 Base-Backbone interact. energy: -1.306 local terms energy: -98.251730 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 7.278 (S_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: 368 Temperature: 1.000000 Total energy: -241.528834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.528834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.176304 (E_RNA) where: Base-Base interactions energy: -145.120 where: short stacking energy: -85.826 Base-Backbone interact. energy: -0.254 local terms energy: -96.802260 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -252.084098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.084098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.568491 (E_RNA) where: Base-Base interactions energy: -165.130 where: short stacking energy: -77.433 Base-Backbone interact. energy: 0.044 local terms energy: -93.483401 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -224.697286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.697286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.633692 (E_RNA) where: Base-Base interactions energy: -144.440 where: short stacking energy: -78.053 Base-Backbone interact. energy: -0.227 local terms energy: -83.967034 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 3.936 (S_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: 368 Temperature: 1.150000 Total energy: -190.085904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.085904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.754075 (E_RNA) where: Base-Base interactions energy: -117.310 where: short stacking energy: -60.688 Base-Backbone interact. energy: -0.164 local terms energy: -76.280167 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -198.765241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.765241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.764205 (E_RNA) where: Base-Base interactions energy: -130.709 where: short stacking energy: -62.952 Base-Backbone interact. energy: 2.578 local terms energy: -72.633168 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -13.585 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: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -119.585635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.585635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.916827 (E_RNA) where: Base-Base interactions energy: -52.919 where: short stacking energy: -38.687 Base-Backbone interact. energy: -0.324 local terms energy: -70.673259 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 4.331 (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: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -115.571422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.571422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.101570 (E_RNA) where: Base-Base interactions energy: -55.358 where: short stacking energy: -41.272 Base-Backbone interact. energy: -0.287 local terms energy: -61.456967 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -111.052316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.052316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.759045 (E_RNA) where: Base-Base interactions energy: -58.079 where: short stacking energy: -34.787 Base-Backbone interact. energy: -0.778 local terms energy: -59.901292 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -1.793 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -273.357660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.357660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.309206 (E_RNA) where: Base-Base interactions energy: -191.119 where: short stacking energy: -77.869 Base-Backbone interact. energy: -0.616 local terms energy: -89.574282 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 7.952 (S_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: 369 Temperature: 0.950000 Total energy: -263.914010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.914010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.111734 (E_RNA) where: Base-Base interactions energy: -163.308 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.054 local terms energy: -101.749702 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -268.555235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.555235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.730750 (E_RNA) where: Base-Base interactions energy: -186.181 where: short stacking energy: -83.248 Base-Backbone interact. energy: -0.954 local terms energy: -87.595885 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -246.905111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.905111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.859137 (E_RNA) where: Base-Base interactions energy: -166.813 where: short stacking energy: -71.470 Base-Backbone interact. energy: -0.672 local terms energy: -86.374747 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -202.676116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.676116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.017938 (E_RNA) where: Base-Base interactions energy: -132.677 where: short stacking energy: -64.574 Base-Backbone interact. energy: -0.376 local terms energy: -78.965591 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -205.091703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.091703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.888120 (E_RNA) where: Base-Base interactions energy: -131.262 where: short stacking energy: -52.551 Base-Backbone interact. energy: 2.524 local terms energy: -78.150965 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -5.451 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: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -183.969961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.969961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.643655 (E_RNA) where: Base-Base interactions energy: -112.943 where: short stacking energy: -54.454 Base-Backbone interact. energy: -0.075 local terms energy: -75.625651 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 4.674 (S_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: 369 Temperature: 1.250000 Total energy: -140.540693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.540693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.660971 (E_RNA) where: Base-Base interactions energy: -84.847 where: short stacking energy: -32.793 Base-Backbone interact. energy: -0.532 local terms energy: -59.281549 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -118.224456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.224456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.219508 (E_RNA) where: Base-Base interactions energy: -61.394 where: short stacking energy: -32.032 Base-Backbone interact. energy: 3.275 local terms energy: -67.100807 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 6.995 (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: 369 Temperature: 1.350000 Total energy: -102.060710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.060710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.727636 (E_RNA) where: Base-Base interactions energy: -53.680 where: short stacking energy: -24.160 Base-Backbone interact. energy: 0.086 local terms energy: -51.133194 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: 2.261 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -289.965779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.965779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.651391 (E_RNA) where: Base-Base interactions energy: -204.772 where: short stacking energy: -92.247 Base-Backbone interact. energy: -1.592 local terms energy: -92.287462 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -243.356212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.356212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.640914 (E_RNA) where: Base-Base interactions energy: -154.258 where: short stacking energy: -87.151 Base-Backbone interact. energy: -0.171 local terms energy: -90.211906 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -265.381710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.381710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.590588 (E_RNA) where: Base-Base interactions energy: -184.206 where: short stacking energy: -74.318 Base-Backbone interact. energy: 0.540 local terms energy: -89.924973 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 8.209 (S_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: 370 Temperature: 1.050000 Total energy: -245.570945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.570945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.617927 (E_RNA) where: Base-Base interactions energy: -165.485 where: short stacking energy: -67.734 Base-Backbone interact. energy: -0.100 local terms energy: -87.033053 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 7.047 (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: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -203.466613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.466613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.032839 (E_RNA) where: Base-Base interactions energy: -119.670 where: short stacking energy: -65.588 Base-Backbone interact. energy: 0.025 local terms energy: -86.387939 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -196.538818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.538818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.372160 (E_RNA) where: Base-Base interactions energy: -128.905 where: short stacking energy: -62.259 Base-Backbone interact. energy: -0.172 local terms energy: -74.295166 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 6.833 (S_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: 370 Temperature: 1.200000 Total energy: -143.628070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.628070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.470046 (E_RNA) where: Base-Base interactions energy: -78.497 where: short stacking energy: -43.935 Base-Backbone interact. energy: -0.671 local terms energy: -67.302396 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -185.314037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.314037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.282006 (E_RNA) where: Base-Base interactions energy: -119.118 where: short stacking energy: -57.159 Base-Backbone interact. energy: -0.762 local terms energy: -68.402634 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -10.721 Dist. restrs. and SS energy: 2.968 (S_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: 370 Temperature: 1.300000 Total energy: -136.342490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.342490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.993113 (E_RNA) where: Base-Base interactions energy: -77.245 where: short stacking energy: -39.762 Base-Backbone interact. energy: -0.413 local terms energy: -64.334558 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -109.625880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.625880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.835913 (E_RNA) where: Base-Base interactions energy: -45.371 where: short stacking energy: -36.756 Base-Backbone interact. energy: -0.188 local terms energy: -67.276906 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: 0.171 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -286.653902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.653902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.252303 (E_RNA) where: Base-Base interactions energy: -205.623 where: short stacking energy: -85.630 Base-Backbone interact. energy: -0.431 local terms energy: -89.198156 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -270.314857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.314857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.731965 (E_RNA) where: Base-Base interactions energy: -190.019 where: short stacking energy: -81.078 Base-Backbone interact. energy: -0.551 local terms energy: -88.161970 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 8.417 (S_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: 371 Temperature: 1.000000 Total energy: -239.714258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.714258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.576812 (E_RNA) where: Base-Base interactions energy: -146.777 where: short stacking energy: -82.751 Base-Backbone interact. energy: -0.141 local terms energy: -94.659125 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -20.520 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: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -254.634430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.634430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.643061 (E_RNA) where: Base-Base interactions energy: -171.998 where: short stacking energy: -77.357 Base-Backbone interact. energy: -1.749 local terms energy: -86.896008 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 6.009 (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: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -205.211328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.211328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.272198 (E_RNA) where: Base-Base interactions energy: -130.856 where: short stacking energy: -61.976 Base-Backbone interact. energy: -0.017 local terms energy: -78.399224 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 4.061 (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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -160.911622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.911622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.530141 (E_RNA) where: Base-Base interactions energy: -91.000 where: short stacking energy: -66.624 Base-Backbone interact. energy: -0.089 local terms energy: -76.441042 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -12.069 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -185.544183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.544183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.758327 (E_RNA) where: Base-Base interactions energy: -112.446 where: short stacking energy: -50.169 Base-Backbone interact. energy: -0.328 local terms energy: -77.984578 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -116.369678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.369678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.161819 (E_RNA) where: Base-Base interactions energy: -57.758 where: short stacking energy: -38.280 Base-Backbone interact. energy: -0.110 local terms energy: -63.293757 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -125.686742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.686742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.530689 (E_RNA) where: Base-Base interactions energy: -70.148 where: short stacking energy: -35.507 Base-Backbone interact. energy: -0.197 local terms energy: -58.185701 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -104.034545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.034545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.537069 (E_RNA) where: Base-Base interactions energy: -44.570 where: short stacking energy: -41.363 Base-Backbone interact. energy: 0.203 local terms energy: -63.170751 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 3.503 (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: 372 Temperature: 0.900000 Total energy: -285.749836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.749836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.691963 (E_RNA) where: Base-Base interactions energy: -205.332 where: short stacking energy: -89.206 Base-Backbone interact. energy: -0.937 local terms energy: -87.422928 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -288.137904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.137904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.989099 (E_RNA) where: Base-Base interactions energy: -206.537 where: short stacking energy: -86.599 Base-Backbone interact. energy: -0.390 local terms energy: -90.062263 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -266.812367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.812367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.009348 (E_RNA) where: Base-Base interactions energy: -183.943 where: short stacking energy: -81.865 Base-Backbone interact. energy: -0.683 local terms energy: -87.382727 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 5.197 (S_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: 372 Temperature: 1.050000 Total energy: -232.528096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.528096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.292258 (E_RNA) where: Base-Base interactions energy: -142.674 where: short stacking energy: -90.886 Base-Backbone interact. energy: -0.096 local terms energy: -90.522136 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -188.017978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.017978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.616391 (E_RNA) where: Base-Base interactions energy: -121.223 where: short stacking energy: -44.584 Base-Backbone interact. energy: -0.872 local terms energy: -68.521401 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -10.221 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: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -150.646767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.646767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.150481 (E_RNA) where: Base-Base interactions energy: -77.585 where: short stacking energy: -62.484 Base-Backbone interact. energy: -0.047 local terms energy: -77.518722 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 4.504 (S_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: 372 Temperature: 1.200000 Total energy: -178.434366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.434366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.648544 (E_RNA) where: Base-Base interactions energy: -106.358 where: short stacking energy: -43.078 Base-Backbone interact. energy: -0.473 local terms energy: -74.817142 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -129.603120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.603120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.600116 (E_RNA) where: Base-Base interactions energy: -55.685 where: short stacking energy: -37.589 Base-Backbone interact. energy: -0.311 local terms energy: -76.603609 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 2.997 (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: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -146.135346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.135346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.545687 (E_RNA) where: Base-Base interactions energy: -81.520 where: short stacking energy: -43.828 Base-Backbone interact. energy: -0.200 local terms energy: -66.825883 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -8.185 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -109.656895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.656895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.242941 (E_RNA) where: Base-Base interactions energy: -54.812 where: short stacking energy: -25.507 Base-Backbone interact. energy: -1.126 local terms energy: -60.305760 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -275.125788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.125788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.564320 (E_RNA) where: Base-Base interactions energy: -193.640 where: short stacking energy: -76.578 Base-Backbone interact. energy: -0.011 local terms energy: -88.913873 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 7.439 (S_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: 373 Temperature: 0.950000 Total energy: -271.198568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.198568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.107708 (E_RNA) where: Base-Base interactions energy: -184.708 where: short stacking energy: -84.063 Base-Backbone interact. energy: -0.394 local terms energy: -95.005813 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 8.909 (S_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: 373 Temperature: 1.000000 Total energy: -268.086126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.086126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.177627 (E_RNA) where: Base-Base interactions energy: -188.458 where: short stacking energy: -83.897 Base-Backbone interact. energy: -0.233 local terms energy: -87.487041 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -223.498203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.498203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.908935 (E_RNA) where: Base-Base interactions energy: -143.519 where: short stacking energy: -86.427 Base-Backbone interact. energy: -0.356 local terms energy: -81.033534 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -190.390245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.390245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.667554 (E_RNA) where: Base-Base interactions energy: -115.086 where: short stacking energy: -58.872 Base-Backbone interact. energy: -0.417 local terms energy: -77.164930 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 2.277 (S_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: 373 Temperature: 1.150000 Total energy: -150.422551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.422551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.981396 (E_RNA) where: Base-Base interactions energy: -89.565 where: short stacking energy: -31.060 Base-Backbone interact. energy: -0.051 local terms energy: -64.365351 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: 2.638 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -132.029280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.029280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.333306 (E_RNA) where: Base-Base interactions energy: -75.439 where: short stacking energy: -53.246 Base-Backbone interact. energy: -0.094 local terms energy: -64.799914 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -158.874995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.874995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.123906 (E_RNA) where: Base-Base interactions energy: -95.036 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.247 local terms energy: -66.841581 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -145.164565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.164565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.628184 (E_RNA) where: Base-Base interactions energy: -72.086 where: short stacking energy: -44.597 Base-Backbone interact. energy: -0.332 local terms energy: -76.209912 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 3.464 (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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -179.094569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.094569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.976097 (E_RNA) where: Base-Base interactions energy: -111.973 where: short stacking energy: -51.595 Base-Backbone interact. energy: -0.576 local terms energy: -70.427011 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -284.125309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.125309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.694650 (E_RNA) where: Base-Base interactions energy: -192.384 where: short stacking energy: -85.026 Base-Backbone interact. energy: -1.342 local terms energy: -98.968906 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 8.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -274.131458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.131458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.156552 (E_RNA) where: Base-Base interactions energy: -184.564 where: short stacking energy: -87.602 Base-Backbone interact. energy: -0.693 local terms energy: -96.899832 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 8.025 (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: 374 Temperature: 1.000000 Total energy: -262.934978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.934978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.711471 (E_RNA) where: Base-Base interactions energy: -176.872 where: short stacking energy: -75.983 Base-Backbone interact. energy: -0.578 local terms energy: -91.261592 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 5.776 (S_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: 374 Temperature: 1.050000 Total energy: -226.387491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.387491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.331488 (E_RNA) where: Base-Base interactions energy: -134.271 where: short stacking energy: -86.672 Base-Backbone interact. energy: 0.484 local terms energy: -93.543883 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -186.750005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.750005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.965604 (E_RNA) where: Base-Base interactions energy: -112.228 where: short stacking energy: -53.867 Base-Backbone interact. energy: -0.118 local terms energy: -75.620397 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -149.068767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.068767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.223145 (E_RNA) where: Base-Base interactions energy: -91.481 where: short stacking energy: -43.091 Base-Backbone interact. energy: -1.406 local terms energy: -59.335704 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -179.607575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.607575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.894732 (E_RNA) where: Base-Base interactions energy: -105.533 where: short stacking energy: -64.648 Base-Backbone interact. energy: 0.497 local terms energy: -76.859421 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -16.407 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: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -113.950332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.950332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.836303 (E_RNA) where: Base-Base interactions energy: -53.057 where: short stacking energy: -37.682 Base-Backbone interact. energy: -0.152 local terms energy: -63.626986 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -149.673728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.673728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.416933 (E_RNA) where: Base-Base interactions energy: -93.844 where: short stacking energy: -49.470 Base-Backbone interact. energy: -0.059 local terms energy: -58.514041 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -121.180287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.180287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.635193 (E_RNA) where: Base-Base interactions energy: -72.238 where: short stacking energy: -44.028 Base-Backbone interact. energy: 2.406 local terms energy: -59.803366 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -273.269692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.269692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.029899 (E_RNA) where: Base-Base interactions energy: -191.798 where: short stacking energy: -83.551 Base-Backbone interact. energy: -0.897 local terms energy: -87.335326 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -274.232149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.232149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.203744 (E_RNA) where: Base-Base interactions energy: -183.780 where: short stacking energy: -85.494 Base-Backbone interact. energy: -1.570 local terms energy: -93.853694 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 4.972 (S_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: 375 Temperature: 1.000000 Total energy: -265.843893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.843893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.688782 (E_RNA) where: Base-Base interactions energy: -184.533 where: short stacking energy: -85.675 Base-Backbone interact. energy: -2.040 local terms energy: -86.115342 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 6.845 (S_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: 375 Temperature: 1.050000 Total energy: -231.698370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.698370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.205397 (E_RNA) where: Base-Base interactions energy: -153.892 where: short stacking energy: -82.072 Base-Backbone interact. energy: -0.189 local terms energy: -79.124013 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -184.244573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.244573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.716283 (E_RNA) where: Base-Base interactions energy: -105.774 where: short stacking energy: -67.699 Base-Backbone interact. energy: 1.014 local terms energy: -80.956348 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -204.105844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.105844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.650559 (E_RNA) where: Base-Base interactions energy: -119.483 where: short stacking energy: -61.223 Base-Backbone interact. energy: -0.145 local terms energy: -89.022126 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -147.727639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.727639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.365945 (E_RNA) where: Base-Base interactions energy: -83.830 where: short stacking energy: -51.375 Base-Backbone interact. energy: -0.230 local terms energy: -74.305128 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 10.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -124.760499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.760499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.368599 (E_RNA) where: Base-Base interactions energy: -61.221 where: short stacking energy: -47.187 Base-Backbone interact. energy: -0.187 local terms energy: -64.960497 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -7.854 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: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -120.607318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.607318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.147113 (E_RNA) where: Base-Base interactions energy: -76.337 where: short stacking energy: -29.630 Base-Backbone interact. energy: -0.271 local terms energy: -48.539117 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -113.148386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.148386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.237202 (E_RNA) where: Base-Base interactions energy: -55.692 where: short stacking energy: -32.869 Base-Backbone interact. energy: -0.484 local terms energy: -62.060519 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -3.701 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 5.089 (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: 376 Temperature: 0.900000 Total energy: -274.500572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.500572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.686535 (E_RNA) where: Base-Base interactions energy: -190.862 where: short stacking energy: -80.661 Base-Backbone interact. energy: -0.411 local terms energy: -89.413573 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -271.369244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.369244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.363938 (E_RNA) where: Base-Base interactions energy: -193.753 where: short stacking energy: -85.293 Base-Backbone interact. energy: -0.855 local terms energy: -83.755858 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 6.995 (S_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: 376 Temperature: 1.000000 Total energy: -266.539151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.539151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.493293 (E_RNA) where: Base-Base interactions energy: -178.041 where: short stacking energy: -81.461 Base-Backbone interact. energy: -1.004 local terms energy: -93.448177 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 5.954 (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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -239.521844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.521844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.038829 (E_RNA) where: Base-Base interactions energy: -157.640 where: short stacking energy: -74.695 Base-Backbone interact. energy: -0.098 local terms energy: -84.301144 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -171.863921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.863921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.108443 (E_RNA) where: Base-Base interactions energy: -102.821 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.745 local terms energy: -69.542033 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 1.245 (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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -211.732628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.732628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.315899 (E_RNA) where: Base-Base interactions energy: -137.735 where: short stacking energy: -70.392 Base-Backbone interact. energy: -0.199 local terms energy: -75.381844 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -151.578665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.578665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.927251 (E_RNA) where: Base-Base interactions energy: -87.422 where: short stacking energy: -59.100 Base-Backbone interact. energy: -0.189 local terms energy: -76.316195 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: 12.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -107.327018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.327018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.730569 (E_RNA) where: Base-Base interactions energy: -45.976 where: short stacking energy: -28.448 Base-Backbone interact. energy: -0.381 local terms energy: -63.373319 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: 7.601 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -174.855497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.855497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.059076 (E_RNA) where: Base-Base interactions energy: -99.357 where: short stacking energy: -51.593 Base-Backbone interact. energy: 1.033 local terms energy: -77.735471 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -98.231579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.231579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.469993 (E_RNA) where: Base-Base interactions energy: -55.004 where: short stacking energy: -40.941 Base-Backbone interact. energy: -0.332 local terms energy: -47.134697 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -269.145432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.145432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.994746 (E_RNA) where: Base-Base interactions energy: -179.867 where: short stacking energy: -87.557 Base-Backbone interact. energy: -0.562 local terms energy: -94.565357 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 5.849 (S_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: 377 Temperature: 0.950000 Total energy: -271.124222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.124222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.533838 (E_RNA) where: Base-Base interactions energy: -186.048 where: short stacking energy: -82.037 Base-Backbone interact. energy: -0.935 local terms energy: -91.550501 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 7.410 (S_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: 377 Temperature: 1.000000 Total energy: -269.942465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.942465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.623055 (E_RNA) where: Base-Base interactions energy: -193.213 where: short stacking energy: -80.666 Base-Backbone interact. energy: -1.214 local terms energy: -84.196561 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 8.681 (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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -242.008810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.008810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.956848 (E_RNA) where: Base-Base interactions energy: -148.098 where: short stacking energy: -70.713 Base-Backbone interact. energy: 1.365 local terms energy: -99.224180 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -190.505935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.505935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.226488 (E_RNA) where: Base-Base interactions energy: -114.564 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.516 local terms energy: -78.146316 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 2.721 (S_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: 377 Temperature: 1.150000 Total energy: -204.241727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.241727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.646623 (E_RNA) where: Base-Base interactions energy: -133.685 where: short stacking energy: -65.997 Base-Backbone interact. energy: -0.226 local terms energy: -71.734766 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -11.244 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: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -192.948123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.948123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.115896 (E_RNA) where: Base-Base interactions energy: -134.305 where: short stacking energy: -59.144 Base-Backbone interact. energy: -0.238 local terms energy: -64.573238 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -122.745568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.745568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.473810 (E_RNA) where: Base-Base interactions energy: -58.098 where: short stacking energy: -36.111 Base-Backbone interact. energy: -0.405 local terms energy: -66.970896 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 2.728 (S_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: 377 Temperature: 1.300000 Total energy: -121.090470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.090470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.185191 (E_RNA) where: Base-Base interactions energy: -54.033 where: short stacking energy: -38.019 Base-Backbone interact. energy: -0.102 local terms energy: -69.050052 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -3.661 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: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -114.719832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.719832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.296399 (E_RNA) where: Base-Base interactions energy: -63.169 where: short stacking energy: -53.597 Base-Backbone interact. energy: -0.880 local terms energy: -56.247674 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -5.797 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -1.700 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 5.577 (S_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: 378 Temperature: 0.900000 Total energy: -279.676527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.676527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.252741 (E_RNA) where: Base-Base interactions energy: -198.630 where: short stacking energy: -92.685 Base-Backbone interact. energy: -0.611 local terms energy: -89.012462 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -272.448283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.448283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.545583 (E_RNA) where: Base-Base interactions energy: -191.820 where: short stacking energy: -87.462 Base-Backbone interact. energy: -0.579 local terms energy: -87.146691 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -274.894419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.894419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.254918 (E_RNA) where: Base-Base interactions energy: -191.933 where: short stacking energy: -82.601 Base-Backbone interact. energy: -1.499 local terms energy: -89.823508 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 8.360 (S_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: -247.150199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.150199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.897901 (E_RNA) where: Base-Base interactions energy: -161.806 where: short stacking energy: -80.879 Base-Backbone interact. energy: -1.043 local terms energy: -92.048626 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 7.748 (S_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: 378 Temperature: 1.100000 Total energy: -205.388244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.388244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.490474 (E_RNA) where: Base-Base interactions energy: -122.159 where: short stacking energy: -63.635 Base-Backbone interact. energy: -0.253 local terms energy: -84.078344 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -12.517 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -183.396973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.396973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.122085 (E_RNA) where: Base-Base interactions energy: -111.522 where: short stacking energy: -49.737 Base-Backbone interact. energy: -0.210 local terms energy: -74.390210 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 2.725 (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: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -191.038049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.038049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.347820 (E_RNA) where: Base-Base interactions energy: -127.784 where: short stacking energy: -63.601 Base-Backbone interact. energy: -0.437 local terms energy: -69.127013 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 6.310 (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: 378 Temperature: 1.250000 Total energy: -122.870002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.870002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.758735 (E_RNA) where: Base-Base interactions energy: -56.561 where: short stacking energy: -38.261 Base-Backbone interact. energy: -0.319 local terms energy: -69.878507 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -2.853 Dist. restrs. and SS energy: 3.889 (S_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: -100.378987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.378987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.644905 (E_RNA) where: Base-Base interactions energy: -40.630 where: short stacking energy: -29.000 Base-Backbone interact. energy: -0.753 local terms energy: -66.261204 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: 0.604 Dist. restrs. and SS energy: 7.266 (S_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: 378 Temperature: 1.350000 Total energy: -110.969646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.969646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.890806 (E_RNA) where: Base-Base interactions energy: -50.888 where: short stacking energy: -34.446 Base-Backbone interact. energy: -0.247 local terms energy: -61.756528 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -0.628 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -282.215210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.215210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.464750 (E_RNA) where: Base-Base interactions energy: -195.511 where: short stacking energy: -87.694 Base-Backbone interact. energy: -0.480 local terms energy: -93.474154 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -270.719617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.719617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.624937 (E_RNA) where: Base-Base interactions energy: -194.048 where: short stacking energy: -83.754 Base-Backbone interact. energy: 0.768 local terms energy: -84.344691 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -267.304799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.304799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.579957 (E_RNA) where: Base-Base interactions energy: -181.868 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.372 local terms energy: -90.340391 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 5.275 (S_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: 379 Temperature: 1.050000 Total energy: -254.453883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.453883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.139304 (E_RNA) where: Base-Base interactions energy: -162.270 where: short stacking energy: -72.795 Base-Backbone interact. energy: -0.588 local terms energy: -97.281420 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -194.153492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.153492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.409983 (E_RNA) where: Base-Base interactions energy: -113.699 where: short stacking energy: -64.572 Base-Backbone interact. energy: -0.282 local terms energy: -86.428240 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 6.256 (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: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -192.978906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.978906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.040955 (E_RNA) where: Base-Base interactions energy: -104.661 where: short stacking energy: -65.526 Base-Backbone interact. energy: -0.084 local terms energy: -89.295751 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -18.063 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: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -181.685705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.685705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.152746 (E_RNA) where: Base-Base interactions energy: -125.023 where: short stacking energy: -58.032 Base-Backbone interact. energy: -0.234 local terms energy: -60.896215 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -10.559 flat angles P-C4'-P energy: -3.684 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -119.063604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.063604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.144219 (E_RNA) where: Base-Base interactions energy: -57.120 where: short stacking energy: -20.317 Base-Backbone interact. energy: 1.157 local terms energy: -69.182080 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: 1.690 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -97.121709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.121709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.365559 (E_RNA) where: Base-Base interactions energy: -48.600 where: short stacking energy: -31.891 Base-Backbone interact. energy: 0.723 local terms energy: -59.488234 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -0.249 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -110.440788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.440788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.448361 (E_RNA) where: Base-Base interactions energy: -53.087 where: short stacking energy: -38.743 Base-Backbone interact. energy: 0.897 local terms energy: -61.258734 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 3.008 (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: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -288.811311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.811311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.108110 (E_RNA) where: Base-Base interactions energy: -205.442 where: short stacking energy: -86.482 Base-Backbone interact. energy: -1.058 local terms energy: -90.607727 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -275.375869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.375869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.152460 (E_RNA) where: Base-Base interactions energy: -193.979 where: short stacking energy: -80.285 Base-Backbone interact. energy: -0.583 local terms energy: -88.590644 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 7.777 (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: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -262.205768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.205768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.857894 (E_RNA) where: Base-Base interactions energy: -173.380 where: short stacking energy: -79.041 Base-Backbone interact. energy: -0.405 local terms energy: -94.073172 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 5.652 (S_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: 380 Temperature: 1.050000 Total energy: -249.098040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.098040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.595851 (E_RNA) where: Base-Base interactions energy: -174.390 where: short stacking energy: -73.181 Base-Backbone interact. energy: -0.853 local terms energy: -80.352644 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -17.453 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -187.997991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.997991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.463636 (E_RNA) where: Base-Base interactions energy: -108.808 where: short stacking energy: -73.962 Base-Backbone interact. energy: -0.111 local terms energy: -88.544687 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -199.452930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.452930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.473900 (E_RNA) where: Base-Base interactions energy: -121.775 where: short stacking energy: -77.903 Base-Backbone interact. energy: -0.043 local terms energy: -82.656198 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 5.021 (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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -170.102573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.102573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.196843 (E_RNA) where: Base-Base interactions energy: -101.002 where: short stacking energy: -53.679 Base-Backbone interact. energy: -0.201 local terms energy: -70.992914 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -12.056 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -103.123083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.123083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.589403 (E_RNA) where: Base-Base interactions energy: -42.307 where: short stacking energy: -34.377 Base-Backbone interact. energy: 2.087 local terms energy: -68.368624 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 5.466 (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: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -131.523044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.523044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.967331 (E_RNA) where: Base-Base interactions energy: -63.444 where: short stacking energy: -46.797 Base-Backbone interact. energy: -0.076 local terms energy: -72.446944 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. 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: -97.732492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.732492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.841547 (E_RNA) where: Base-Base interactions energy: -45.580 where: short stacking energy: -34.718 Base-Backbone interact. energy: -0.172 local terms energy: -55.090217 where: bonds (distance) C4'-P energy: -7.572 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -1.829 Dist. restrs. and SS energy: 3.109 (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: 381 Temperature: 0.900000 Total energy: -282.141023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.141023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.843665 (E_RNA) where: Base-Base interactions energy: -193.043 where: short stacking energy: -76.748 Base-Backbone interact. energy: -0.218 local terms energy: -96.582671 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 7.703 (S_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: -279.243611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.243611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.500860 (E_RNA) where: Base-Base interactions energy: -192.889 where: short stacking energy: -83.999 Base-Backbone interact. energy: -1.018 local terms energy: -93.594046 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -253.343191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.343191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.155960 (E_RNA) where: Base-Base interactions energy: -170.398 where: short stacking energy: -69.576 Base-Backbone interact. energy: -0.241 local terms energy: -87.517089 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 4.813 (S_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: 381 Temperature: 1.050000 Total energy: -243.718410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.718410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.414611 (E_RNA) where: Base-Base interactions energy: -168.306 where: short stacking energy: -67.823 Base-Backbone interact. energy: -0.574 local terms energy: -81.534970 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -208.156511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.156511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.700085 (E_RNA) where: Base-Base interactions energy: -127.736 where: short stacking energy: -70.220 Base-Backbone interact. energy: -0.324 local terms energy: -83.639667 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 3.544 (S_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: -185.041077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.041077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.748882 (E_RNA) where: Base-Base interactions energy: -116.505 where: short stacking energy: -75.294 Base-Backbone interact. energy: 0.553 local terms energy: -70.796860 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -197.610285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.610285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.245492 (E_RNA) where: Base-Base interactions energy: -121.490 where: short stacking energy: -53.689 Base-Backbone interact. energy: -0.233 local terms energy: -78.523023 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -137.395403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.395403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.797007 (E_RNA) where: Base-Base interactions energy: -71.784 where: short stacking energy: -33.044 Base-Backbone interact. energy: -0.323 local terms energy: -66.690303 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -7.097 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -115.134934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.134934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.500465 (E_RNA) where: Base-Base interactions energy: -56.682 where: short stacking energy: -30.420 Base-Backbone interact. energy: -1.294 local terms energy: -60.524873 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -2.894 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -114.746451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.746451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.414998 (E_RNA) where: Base-Base interactions energy: -53.568 where: short stacking energy: -40.899 Base-Backbone interact. energy: -0.477 local terms energy: -63.369883 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -273.442457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.442457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.343189 (E_RNA) where: Base-Base interactions energy: -204.237 where: short stacking energy: -86.569 Base-Backbone interact. energy: -0.469 local terms energy: -77.637873 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 8.901 (S_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: 382 Temperature: 0.950000 Total energy: -269.389145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.389145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.845032 (E_RNA) where: Base-Base interactions energy: -185.402 where: short stacking energy: -81.987 Base-Backbone interact. energy: -0.523 local terms energy: -89.919662 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 6.456 (S_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: 382 Temperature: 1.000000 Total energy: -248.303577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.303577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.540984 (E_RNA) where: Base-Base interactions energy: -166.819 where: short stacking energy: -72.246 Base-Backbone interact. energy: -0.599 local terms energy: -87.122606 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 6.237 (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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -254.766600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.766600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.279470 (E_RNA) where: Base-Base interactions energy: -173.415 where: short stacking energy: -82.247 Base-Backbone interact. energy: -0.922 local terms energy: -87.942377 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -193.302680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.302680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.265582 (E_RNA) where: Base-Base interactions energy: -110.751 where: short stacking energy: -59.031 Base-Backbone interact. energy: -0.091 local terms energy: -84.424010 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -12.484 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -179.215412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.215412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.013831 (E_RNA) where: Base-Base interactions energy: -103.524 where: short stacking energy: -58.623 Base-Backbone interact. energy: -0.192 local terms energy: -77.297923 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -11.334 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: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -216.736998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.736998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.301082 (E_RNA) where: Base-Base interactions energy: -137.653 where: short stacking energy: -74.506 Base-Backbone interact. energy: -0.248 local terms energy: -80.400718 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -140.809817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.809817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.038592 (E_RNA) where: Base-Base interactions energy: -82.892 where: short stacking energy: -60.038 Base-Backbone interact. energy: -0.382 local terms energy: -61.764621 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 4.229 (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: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -115.922485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.922485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.420670 (E_RNA) where: Base-Base interactions energy: -52.093 where: short stacking energy: -33.581 Base-Backbone interact. energy: 2.916 local terms energy: -68.244175 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -115.240198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.240198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.138168 (E_RNA) where: Base-Base interactions energy: -53.329 where: short stacking energy: -33.432 Base-Backbone interact. energy: -0.495 local terms energy: -67.314129 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -286.401993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.401993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.116864 (E_RNA) where: Base-Base interactions energy: -197.797 where: short stacking energy: -87.587 Base-Backbone interact. energy: -0.181 local terms energy: -96.138659 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -273.706600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.706600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.324214 (E_RNA) where: Base-Base interactions energy: -182.852 where: short stacking energy: -87.500 Base-Backbone interact. energy: -1.157 local terms energy: -95.314475 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 5.618 (S_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: 383 Temperature: 1.000000 Total energy: -256.365605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.365605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.363165 (E_RNA) where: Base-Base interactions energy: -166.795 where: short stacking energy: -70.857 Base-Backbone interact. energy: -0.101 local terms energy: -93.466912 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -257.907484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.907484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.105194 (E_RNA) where: Base-Base interactions energy: -182.552 where: short stacking energy: -76.230 Base-Backbone interact. energy: -0.181 local terms energy: -83.371878 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -202.316080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.316080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.534857 (E_RNA) where: Base-Base interactions energy: -120.944 where: short stacking energy: -75.603 Base-Backbone interact. energy: -0.108 local terms energy: -82.483136 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -213.472069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.472069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.829867 (E_RNA) where: Base-Base interactions energy: -128.687 where: short stacking energy: -77.464 Base-Backbone interact. energy: -0.474 local terms energy: -85.669239 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -17.024 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: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -177.576136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.576136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.190351 (E_RNA) where: Base-Base interactions energy: -103.780 where: short stacking energy: -56.560 Base-Backbone interact. energy: -1.150 local terms energy: -75.260008 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -140.805405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.805405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.403487 (E_RNA) where: Base-Base interactions energy: -82.235 where: short stacking energy: -51.197 Base-Backbone interact. energy: -0.125 local terms energy: -65.044060 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 6.598 (S_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: 383 Temperature: 1.300000 Total energy: -134.399146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.399146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.159664 (E_RNA) where: Base-Base interactions energy: -85.196 where: short stacking energy: -41.752 Base-Backbone interact. energy: -0.465 local terms energy: -51.498898 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 2.761 (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: 383 Temperature: 1.350000 Total energy: -121.978834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.978834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.507378 (E_RNA) where: Base-Base interactions energy: -64.544 where: short stacking energy: -40.133 Base-Backbone interact. energy: 1.056 local terms energy: -62.018726 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 3.529 (S_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: -279.624832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.624832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.602527 (E_RNA) where: Base-Base interactions energy: -194.532 where: short stacking energy: -82.788 Base-Backbone interact. energy: -0.571 local terms energy: -91.499371 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -276.045922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.045922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.009466 (E_RNA) where: Base-Base interactions energy: -193.365 where: short stacking energy: -83.734 Base-Backbone interact. energy: -1.231 local terms energy: -90.413355 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 8.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -263.659818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.659818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.031840 (E_RNA) where: Base-Base interactions energy: -176.536 where: short stacking energy: -85.708 Base-Backbone interact. energy: -0.075 local terms energy: -93.420645 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -258.558855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.558855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.240720 (E_RNA) where: Base-Base interactions energy: -176.468 where: short stacking energy: -75.491 Base-Backbone interact. energy: -0.619 local terms energy: -88.154046 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 6.682 (S_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: 384 Temperature: 1.100000 Total energy: -213.009835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.009835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.102433 (E_RNA) where: Base-Base interactions energy: -131.931 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.165 local terms energy: -83.006263 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -215.975133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.975133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.547882 (E_RNA) where: Base-Base interactions energy: -136.443 where: short stacking energy: -65.774 Base-Backbone interact. energy: -0.033 local terms energy: -81.072268 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -18.632 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: 384 Temperature: 1.200000 Total energy: -165.720907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.720907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.446362 (E_RNA) where: Base-Base interactions energy: -105.975 where: short stacking energy: -44.602 Base-Backbone interact. energy: -0.006 local terms energy: -63.464453 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: 0.380 Dist. restrs. and SS energy: 3.725 (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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -136.365080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.365080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.008886 (E_RNA) where: Base-Base interactions energy: -85.947 where: short stacking energy: -40.272 Base-Backbone interact. energy: -0.481 local terms energy: -54.581332 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 4.644 (S_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: 384 Temperature: 1.300000 Total energy: -117.855817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.855817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.090115 (E_RNA) where: Base-Base interactions energy: -57.089 where: short stacking energy: -40.334 Base-Backbone interact. energy: -0.473 local terms energy: -63.528313 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 3.234 (S_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: 384 Temperature: 1.350000 Total energy: -124.396230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.396230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.867845 (E_RNA) where: Base-Base interactions energy: -74.443 where: short stacking energy: -41.285 Base-Backbone interact. energy: -0.665 local terms energy: -52.759868 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 3.472 (S_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: -289.681654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.681654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.183946 (E_RNA) where: Base-Base interactions energy: -202.037 where: short stacking energy: -88.291 Base-Backbone interact. energy: -1.220 local terms energy: -93.927286 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -276.428770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.428770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.626633 (E_RNA) where: Base-Base interactions energy: -193.530 where: short stacking energy: -84.251 Base-Backbone interact. energy: -0.379 local terms energy: -89.717905 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 7.198 (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: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -280.019754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.019754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.233041 (E_RNA) where: Base-Base interactions energy: -195.884 where: short stacking energy: -87.720 Base-Backbone interact. energy: -0.348 local terms energy: -91.000883 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -254.551935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.551935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.122206 (E_RNA) where: Base-Base interactions energy: -177.985 where: short stacking energy: -74.394 Base-Backbone interact. energy: -0.533 local terms energy: -81.603826 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 5.570 (S_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: 385 Temperature: 1.100000 Total energy: -206.823900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.823900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.560414 (E_RNA) where: Base-Base interactions energy: -136.041 where: short stacking energy: -63.840 Base-Backbone interact. energy: 2.028 local terms energy: -76.547159 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 3.737 (S_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: 385 Temperature: 1.150000 Total energy: -190.971135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.971135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.797415 (E_RNA) where: Base-Base interactions energy: -116.477 where: short stacking energy: -60.271 Base-Backbone interact. energy: -0.570 local terms energy: -78.750840 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -13.485 Dist. restrs. and SS energy: 4.826 (S_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: 385 Temperature: 1.200000 Total energy: -183.597663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.597663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.695273 (E_RNA) where: Base-Base interactions energy: -109.223 where: short stacking energy: -61.148 Base-Backbone interact. energy: -0.868 local terms energy: -74.604257 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -14.291 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: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -119.878870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.878870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.625071 (E_RNA) where: Base-Base interactions energy: -57.337 where: short stacking energy: -56.360 Base-Backbone interact. energy: -0.134 local terms energy: -65.154014 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -10.342 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -130.186898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.186898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.113444 (E_RNA) where: Base-Base interactions energy: -68.113 where: short stacking energy: -37.963 Base-Backbone interact. energy: -0.094 local terms energy: -62.906263 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -108.408833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.408833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.138939 (E_RNA) where: Base-Base interactions energy: -51.248 where: short stacking energy: -32.469 Base-Backbone interact. energy: -0.312 local terms energy: -58.578892 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 1.730 (S_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: -291.709177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.709177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.742511 (E_RNA) where: Base-Base interactions energy: -199.195 where: short stacking energy: -89.817 Base-Backbone interact. energy: -1.207 local terms energy: -99.340841 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -268.290595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.290595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.261545 (E_RNA) where: Base-Base interactions energy: -188.455 where: short stacking energy: -77.763 Base-Backbone interact. energy: -0.329 local terms energy: -86.477680 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -252.133187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.133187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.761749 (E_RNA) where: Base-Base interactions energy: -175.188 where: short stacking energy: -70.622 Base-Backbone interact. energy: -0.263 local terms energy: -82.311175 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 5.629 (S_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: 386 Temperature: 1.050000 Total energy: -254.416252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.416252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.174822 (E_RNA) where: Base-Base interactions energy: -168.360 where: short stacking energy: -73.554 Base-Backbone interact. energy: -0.548 local terms energy: -92.265958 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 6.759 (S_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: 386 Temperature: 1.100000 Total energy: -215.912873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.912873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.784286 (E_RNA) where: Base-Base interactions energy: -142.721 where: short stacking energy: -68.859 Base-Backbone interact. energy: -0.040 local terms energy: -78.023458 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 4.871 (S_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: 386 Temperature: 1.150000 Total energy: -197.365399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.365399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.113344 (E_RNA) where: Base-Base interactions energy: -120.685 where: short stacking energy: -66.215 Base-Backbone interact. energy: -0.639 local terms energy: -77.789080 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -16.465 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: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -155.412237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.412237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.621017 (E_RNA) where: Base-Base interactions energy: -89.914 where: short stacking energy: -49.957 Base-Backbone interact. energy: -0.490 local terms energy: -71.216973 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -11.340 Dist. restrs. and SS energy: 6.209 (S_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: 386 Temperature: 1.250000 Total energy: -172.928872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.928872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.739858 (E_RNA) where: Base-Base interactions energy: -100.335 where: short stacking energy: -57.902 Base-Backbone interact. energy: -0.239 local terms energy: -75.165966 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 2.811 (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: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -126.197383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.197383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.195776 (E_RNA) where: Base-Base interactions energy: -64.043 where: short stacking energy: -40.113 Base-Backbone interact. energy: -0.084 local terms energy: -67.068781 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: 4.998 (S_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: 386 Temperature: 1.350000 Total energy: -113.119120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.119120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.776127 (E_RNA) where: Base-Base interactions energy: -57.195 where: short stacking energy: -40.275 Base-Backbone interact. energy: 0.995 local terms energy: -59.576496 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -8.145 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 2.657 (S_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: -289.072483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.072483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.041576 (E_RNA) where: Base-Base interactions energy: -202.630 where: short stacking energy: -86.716 Base-Backbone interact. energy: -0.448 local terms energy: -93.963638 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -267.849309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.849309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.961202 (E_RNA) where: Base-Base interactions energy: -190.109 where: short stacking energy: -82.705 Base-Backbone interact. energy: -0.498 local terms energy: -83.353738 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -269.825451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.825451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.030186 (E_RNA) where: Base-Base interactions energy: -185.358 where: short stacking energy: -82.875 Base-Backbone interact. energy: 1.660 local terms energy: -92.331768 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -252.476110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.476110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.902627 (E_RNA) where: Base-Base interactions energy: -167.538 where: short stacking energy: -80.569 Base-Backbone interact. energy: -0.014 local terms energy: -91.350706 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 6.427 (S_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: 387 Temperature: 1.100000 Total energy: -206.197193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.197193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.044841 (E_RNA) where: Base-Base interactions energy: -118.773 where: short stacking energy: -68.372 Base-Backbone interact. energy: -0.560 local terms energy: -88.711042 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -18.389 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: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -190.876684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.876684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.631550 (E_RNA) where: Base-Base interactions energy: -115.930 where: short stacking energy: -60.741 Base-Backbone interact. energy: 0.531 local terms energy: -79.232743 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -13.668 Dist. restrs. and SS energy: 3.755 (S_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: 387 Temperature: 1.200000 Total energy: -161.018132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.018132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.550306 (E_RNA) where: Base-Base interactions energy: -97.405 where: short stacking energy: -61.225 Base-Backbone interact. energy: -0.485 local terms energy: -67.660710 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: 4.532 (S_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: 387 Temperature: 1.250000 Total energy: -160.014724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.014724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.013102 (E_RNA) where: Base-Base interactions energy: -91.085 where: short stacking energy: -50.314 Base-Backbone interact. energy: -0.282 local terms energy: -70.645962 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -13.752 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: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -130.245371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.245371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.204683 (E_RNA) where: Base-Base interactions energy: -64.341 where: short stacking energy: -47.857 Base-Backbone interact. energy: -0.169 local terms energy: -70.694288 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 4.959 (S_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: 387 Temperature: 1.350000 Total energy: -107.831717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.831717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.570012 (E_RNA) where: Base-Base interactions energy: -54.682 where: short stacking energy: -47.189 Base-Backbone interact. energy: -1.060 local terms energy: -55.828153 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 3.738 (S_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: -279.256628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.256628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.007284 (E_RNA) where: Base-Base interactions energy: -191.015 where: short stacking energy: -81.803 Base-Backbone interact. energy: -0.336 local terms energy: -96.656696 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -262.786767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.786767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.825420 (E_RNA) where: Base-Base interactions energy: -181.059 where: short stacking energy: -77.511 Base-Backbone interact. energy: -0.230 local terms energy: -87.536813 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 6.039 (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: 388 Temperature: 1.000000 Total energy: -271.668822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.668822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.778802 (E_RNA) where: Base-Base interactions energy: -177.021 where: short stacking energy: -81.012 Base-Backbone interact. energy: -0.230 local terms energy: -98.527244 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -257.633262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.633262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.391260 (E_RNA) where: Base-Base interactions energy: -175.302 where: short stacking energy: -81.338 Base-Backbone interact. energy: -1.512 local terms energy: -86.576386 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 5.758 (S_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: 388 Temperature: 1.100000 Total energy: -204.906881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.906881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.866512 (E_RNA) where: Base-Base interactions energy: -124.663 where: short stacking energy: -72.028 Base-Backbone interact. energy: -0.097 local terms energy: -85.107193 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 4.960 (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: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -198.619282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.619282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.519275 (E_RNA) where: Base-Base interactions energy: -129.037 where: short stacking energy: -71.772 Base-Backbone interact. energy: 0.713 local terms energy: -76.195655 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 5.900 (S_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: 388 Temperature: 1.200000 Total energy: -186.403025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.403025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.966798 (E_RNA) where: Base-Base interactions energy: -116.666 where: short stacking energy: -70.027 Base-Backbone interact. energy: -0.260 local terms energy: -72.040863 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -9.583 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: 2.564 (S_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: 388 Temperature: 1.250000 Total energy: -151.767414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.767414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.149436 (E_RNA) where: Base-Base interactions energy: -91.315 where: short stacking energy: -42.797 Base-Backbone interact. energy: -0.406 local terms energy: -61.428004 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 1.382 (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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -147.776298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.776298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.427379 (E_RNA) where: Base-Base interactions energy: -89.237 where: short stacking energy: -43.047 Base-Backbone interact. energy: 0.805 local terms energy: -62.995675 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -9.393 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -101.020061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.020061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.968447 (E_RNA) where: Base-Base interactions energy: -57.051 where: short stacking energy: -38.856 Base-Backbone interact. energy: -0.247 local terms energy: -46.671267 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -9.191 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 2.948 (S_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: -270.602289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.602289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.395508 (E_RNA) where: Base-Base interactions energy: -191.761 where: short stacking energy: -68.644 Base-Backbone interact. energy: -0.594 local terms energy: -86.040708 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -269.643222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.643222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.011728 (E_RNA) where: Base-Base interactions energy: -191.321 where: short stacking energy: -79.378 Base-Backbone interact. energy: -0.565 local terms energy: -83.125793 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 5.369 (S_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: 389 Temperature: 1.000000 Total energy: -254.476824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.476824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.942586 (E_RNA) where: Base-Base interactions energy: -173.243 where: short stacking energy: -71.509 Base-Backbone interact. energy: 0.024 local terms energy: -83.723426 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -20.812 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: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -251.304897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.304897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.551174 (E_RNA) where: Base-Base interactions energy: -173.620 where: short stacking energy: -78.382 Base-Backbone interact. energy: -0.824 local terms energy: -84.106890 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 7.246 (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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -209.662428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.662428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.853720 (E_RNA) where: Base-Base interactions energy: -125.611 where: short stacking energy: -73.179 Base-Backbone interact. energy: 0.194 local terms energy: -88.436167 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -187.786527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.786527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.578284 (E_RNA) where: Base-Base interactions energy: -106.661 where: short stacking energy: -61.546 Base-Backbone interact. energy: -0.137 local terms energy: -83.780870 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 2.792 (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: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -181.452859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.452859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.388061 (E_RNA) where: Base-Base interactions energy: -114.032 where: short stacking energy: -58.672 Base-Backbone interact. energy: -0.615 local terms energy: -71.740586 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 4.935 (S_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: 389 Temperature: 1.250000 Total energy: -146.553300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.553300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.648176 (E_RNA) where: Base-Base interactions energy: -79.013 where: short stacking energy: -35.434 Base-Backbone interact. energy: -0.232 local terms energy: -68.403846 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -9.765 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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -154.917052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.917052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.077627 (E_RNA) where: Base-Base interactions energy: -85.780 where: short stacking energy: -49.640 Base-Backbone interact. energy: 0.170 local terms energy: -71.467049 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -5.207 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -126.102236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.102236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.620557 (E_RNA) where: Base-Base interactions energy: -62.505 where: short stacking energy: -56.235 Base-Backbone interact. energy: 0.552 local terms energy: -66.667878 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -8.450 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -11.879 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -283.284280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.284280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.798809 (E_RNA) where: Base-Base interactions energy: -202.552 where: short stacking energy: -83.108 Base-Backbone interact. energy: -1.093 local terms energy: -88.153759 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -265.858578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.858578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.914106 (E_RNA) where: Base-Base interactions energy: -176.436 where: short stacking energy: -78.476 Base-Backbone interact. energy: -0.672 local terms energy: -93.805816 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -261.520342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.520342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.748988 (E_RNA) where: Base-Base interactions energy: -176.420 where: short stacking energy: -85.528 Base-Backbone interact. energy: -0.063 local terms energy: -87.265885 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -19.613 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: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -262.235223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.235223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.751105 (E_RNA) where: Base-Base interactions energy: -182.151 where: short stacking energy: -79.588 Base-Backbone interact. energy: -0.067 local terms energy: -86.533357 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -206.914270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.914270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.658839 (E_RNA) where: Base-Base interactions energy: -121.631 where: short stacking energy: -74.170 Base-Backbone interact. energy: -1.173 local terms energy: -84.855718 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -208.330822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.330822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.645844 (E_RNA) where: Base-Base interactions energy: -122.958 where: short stacking energy: -61.903 Base-Backbone interact. energy: -0.143 local terms energy: -88.545368 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -190.416838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.416838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.105380 (E_RNA) where: Base-Base interactions energy: -115.525 where: short stacking energy: -56.284 Base-Backbone interact. energy: 0.664 local terms energy: -81.244213 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -154.080281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.080281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.288543 (E_RNA) where: Base-Base interactions energy: -86.218 where: short stacking energy: -43.607 Base-Backbone interact. energy: -0.346 local terms energy: -68.724511 where: bonds (distance) C4'-P energy: -10.014 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 1.208 (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: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -121.499889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.499889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.659628 (E_RNA) where: Base-Base interactions energy: -63.196 where: short stacking energy: -35.021 Base-Backbone interact. energy: -0.242 local terms energy: -60.222319 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -125.468397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.468397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.842225 (E_RNA) where: Base-Base interactions energy: -66.620 where: short stacking energy: -45.622 Base-Backbone interact. energy: 0.222 local terms energy: -61.443901 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -9.886 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -270.800433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.800433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.745659 (E_RNA) where: Base-Base interactions energy: -192.240 where: short stacking energy: -83.317 Base-Backbone interact. energy: -0.487 local terms energy: -86.018651 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 7.945 (S_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: 391 Temperature: 0.950000 Total energy: -269.067112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.067112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.011801 (E_RNA) where: Base-Base interactions energy: -184.194 where: short stacking energy: -89.960 Base-Backbone interact. energy: -0.107 local terms energy: -88.710652 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 3.945 (S_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: 391 Temperature: 1.000000 Total energy: -258.621008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.621008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.011124 (E_RNA) where: Base-Base interactions energy: -178.087 where: short stacking energy: -65.484 Base-Backbone interact. energy: -0.548 local terms energy: -87.376319 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -11.839 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -258.088540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.088540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.288614 (E_RNA) where: Base-Base interactions energy: -179.056 where: short stacking energy: -69.856 Base-Backbone interact. energy: -0.596 local terms energy: -85.636842 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -206.001899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.001899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.769294 (E_RNA) where: Base-Base interactions energy: -127.201 where: short stacking energy: -66.701 Base-Backbone interact. energy: -0.263 local terms energy: -81.305394 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -11.363 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: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -210.628707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.628707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.481889 (E_RNA) where: Base-Base interactions energy: -141.642 where: short stacking energy: -75.468 Base-Backbone interact. energy: 0.070 local terms energy: -70.910066 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -190.550697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.550697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.329313 (E_RNA) where: Base-Base interactions energy: -108.246 where: short stacking energy: -52.691 Base-Backbone interact. energy: -0.070 local terms energy: -83.013107 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.779 (S_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: 391 Temperature: 1.250000 Total energy: -181.990892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.990892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.447618 (E_RNA) where: Base-Base interactions energy: -104.126 where: short stacking energy: -71.930 Base-Backbone interact. energy: 0.071 local terms energy: -84.392397 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -112.897318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.897318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.522692 (E_RNA) where: Base-Base interactions energy: -51.874 where: short stacking energy: -34.055 Base-Backbone interact. energy: -1.059 local terms energy: -62.590491 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -0.266 Dist. restrs. and SS energy: 2.625 (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: 391 Temperature: 1.350000 Total energy: -105.421531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.421531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.259565 (E_RNA) where: Base-Base interactions energy: -42.069 where: short stacking energy: -36.125 Base-Backbone interact. energy: -0.937 local terms energy: -66.253252 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 3.838 (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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -279.345662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.345662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.114019 (E_RNA) where: Base-Base interactions energy: -198.058 where: short stacking energy: -84.460 Base-Backbone interact. energy: -1.149 local terms energy: -85.907538 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -274.360914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.360914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.821673 (E_RNA) where: Base-Base interactions energy: -181.545 where: short stacking energy: -90.908 Base-Backbone interact. energy: -0.594 local terms energy: -97.682475 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -267.007429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.007429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.448793 (E_RNA) where: Base-Base interactions energy: -181.899 where: short stacking energy: -80.631 Base-Backbone interact. energy: -0.263 local terms energy: -90.287251 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 5.441 (S_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: 392 Temperature: 1.050000 Total energy: -241.969323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.969323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.573039 (E_RNA) where: Base-Base interactions energy: -166.685 where: short stacking energy: -73.594 Base-Backbone interact. energy: -0.125 local terms energy: -79.762728 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -194.803895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.803895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.777822 (E_RNA) where: Base-Base interactions energy: -112.324 where: short stacking energy: -61.724 Base-Backbone interact. energy: -0.139 local terms energy: -83.314122 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -188.947994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.947994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.090356 (E_RNA) where: Base-Base interactions energy: -117.458 where: short stacking energy: -65.358 Base-Backbone interact. energy: -0.537 local terms energy: -74.095404 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -172.920960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.920960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.154589 (E_RNA) where: Base-Base interactions energy: -106.310 where: short stacking energy: -56.714 Base-Backbone interact. energy: -0.286 local terms energy: -70.558446 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 4.234 (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: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -173.360272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.360272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.661360 (E_RNA) where: Base-Base interactions energy: -106.660 where: short stacking energy: -50.294 Base-Backbone interact. energy: -0.451 local terms energy: -68.550409 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -6.041 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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -133.432057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.432057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.592594 (E_RNA) where: Base-Base interactions energy: -59.805 where: short stacking energy: -51.660 Base-Backbone interact. energy: -0.171 local terms energy: -76.616826 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 3.161 (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: 392 Temperature: 1.350000 Total energy: -117.814399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.814399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.689532 (E_RNA) where: Base-Base interactions energy: -62.408 where: short stacking energy: -45.220 Base-Backbone interact. energy: -0.076 local terms energy: -57.206127 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -5.126 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: 1.875 (S_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: -276.913721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.913721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.632251 (E_RNA) where: Base-Base interactions energy: -187.345 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.448 local terms energy: -95.838609 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 6.719 (S_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: 393 Temperature: 0.950000 Total energy: -271.084440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.084440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.127689 (E_RNA) where: Base-Base interactions energy: -176.034 where: short stacking energy: -76.402 Base-Backbone interact. energy: -1.446 local terms energy: -97.648152 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -267.687691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.687691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.524285 (E_RNA) where: Base-Base interactions energy: -185.535 where: short stacking energy: -71.490 Base-Backbone interact. energy: -0.762 local terms energy: -89.227115 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. 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: -218.345532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.345532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.568561 (E_RNA) where: Base-Base interactions energy: -127.534 where: short stacking energy: -81.830 Base-Backbone interact. energy: -0.015 local terms energy: -101.019982 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 10.223 (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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -232.516451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.516451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.597161 (E_RNA) where: Base-Base interactions energy: -158.914 where: short stacking energy: -60.597 Base-Backbone interact. energy: -0.431 local terms energy: -79.252047 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -204.044292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.044292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.831729 (E_RNA) where: Base-Base interactions energy: -125.941 where: short stacking energy: -62.330 Base-Backbone interact. energy: -0.011 local terms energy: -81.879452 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -16.966 Dist. restrs. and SS energy: 3.787 (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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -183.605649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.605649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.722714 (E_RNA) where: Base-Base interactions energy: -122.834 where: short stacking energy: -65.474 Base-Backbone interact. energy: -0.070 local terms energy: -62.818570 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -10.436 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -118.548652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.548652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.696975 (E_RNA) where: Base-Base interactions energy: -64.706 where: short stacking energy: -48.235 Base-Backbone interact. energy: -0.098 local terms energy: -54.892472 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -11.613 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -10.136 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -171.086471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.086471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.507714 (E_RNA) where: Base-Base interactions energy: -111.220 where: short stacking energy: -54.317 Base-Backbone interact. energy: -0.426 local terms energy: -63.861747 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -98.481727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.481727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.214918 (E_RNA) where: Base-Base interactions energy: -48.943 where: short stacking energy: -23.730 Base-Backbone interact. energy: -0.108 local terms energy: -58.163221 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: 2.446 Dist. restrs. and SS energy: 8.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -278.474591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.474591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.444758 (E_RNA) where: Base-Base interactions energy: -190.156 where: short stacking energy: -81.242 Base-Backbone interact. energy: -1.356 local terms energy: -93.932388 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 6.970 (S_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: 394 Temperature: 0.950000 Total energy: -268.930414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.930414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.717489 (E_RNA) where: Base-Base interactions energy: -182.620 where: short stacking energy: -79.319 Base-Backbone interact. energy: -1.098 local terms energy: -88.999691 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -228.075136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.075136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.920061 (E_RNA) where: Base-Base interactions energy: -139.417 where: short stacking energy: -74.019 Base-Backbone interact. energy: -0.119 local terms energy: -92.384266 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -257.151250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.151250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.218804 (E_RNA) where: Base-Base interactions energy: -176.419 where: short stacking energy: -65.382 Base-Backbone interact. energy: -1.195 local terms energy: -86.604687 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 7.068 (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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -224.054530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.054530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.994420 (E_RNA) where: Base-Base interactions energy: -152.427 where: short stacking energy: -62.350 Base-Backbone interact. energy: 0.298 local terms energy: -76.864907 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 4.940 (S_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: 394 Temperature: 1.150000 Total energy: -191.361690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.361690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.224478 (E_RNA) where: Base-Base interactions energy: -116.004 where: short stacking energy: -59.885 Base-Backbone interact. energy: -0.115 local terms energy: -78.105956 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -146.709027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.709027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.705549 (E_RNA) where: Base-Base interactions energy: -77.208 where: short stacking energy: -58.385 Base-Backbone interact. energy: -0.248 local terms energy: -74.249353 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -190.057555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.057555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.131673 (E_RNA) where: Base-Base interactions energy: -109.592 where: short stacking energy: -66.152 Base-Backbone interact. energy: 0.777 local terms energy: -86.317283 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 5.074 (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: 394 Temperature: 1.300000 Total energy: -169.272709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.272709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.177851 (E_RNA) where: Base-Base interactions energy: -107.754 where: short stacking energy: -49.330 Base-Backbone interact. energy: -0.592 local terms energy: -66.831381 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 5.905 (S_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: 394 Temperature: 1.350000 Total energy: -114.969366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.969366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.885210 (E_RNA) where: Base-Base interactions energy: -67.670 where: short stacking energy: -43.927 Base-Backbone interact. energy: -0.285 local terms energy: -55.930220 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -289.661769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.661769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.294506 (E_RNA) where: Base-Base interactions energy: -200.172 where: short stacking energy: -88.695 Base-Backbone interact. energy: -0.509 local terms energy: -95.612974 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -268.965097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.965097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.505730 (E_RNA) where: Base-Base interactions energy: -178.333 where: short stacking energy: -84.783 Base-Backbone interact. energy: 0.568 local terms energy: -98.740580 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 7.541 (S_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: 395 Temperature: 1.000000 Total energy: -245.895895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.895895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.571130 (E_RNA) where: Base-Base interactions energy: -155.630 where: short stacking energy: -84.669 Base-Backbone interact. energy: -0.132 local terms energy: -92.809054 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -246.881712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.881712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.696227 (E_RNA) where: Base-Base interactions energy: -174.449 where: short stacking energy: -80.885 Base-Backbone interact. energy: -0.916 local terms energy: -78.330811 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 6.815 (S_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: 395 Temperature: 1.100000 Total energy: -232.883686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.883686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.395835 (E_RNA) where: Base-Base interactions energy: -167.675 where: short stacking energy: -74.298 Base-Backbone interact. energy: -0.490 local terms energy: -70.230893 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -10.170 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: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -235.150008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.150008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.406104 (E_RNA) where: Base-Base interactions energy: -161.075 where: short stacking energy: -80.575 Base-Backbone interact. energy: -0.070 local terms energy: -81.260880 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 7.256 (S_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: 395 Temperature: 1.200000 Total energy: -141.244204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.244204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.793975 (E_RNA) where: Base-Base interactions energy: -76.100 where: short stacking energy: -40.278 Base-Backbone interact. energy: -1.128 local terms energy: -70.565117 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -2.584 Dist. restrs. and SS energy: 6.550 (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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -175.475692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.475692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.756609 (E_RNA) where: Base-Base interactions energy: -102.016 where: short stacking energy: -54.010 Base-Backbone interact. energy: -0.168 local terms energy: -74.572369 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -144.562355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.562355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.882978 (E_RNA) where: Base-Base interactions energy: -92.758 where: short stacking energy: -39.993 Base-Backbone interact. energy: -0.702 local terms energy: -55.422324 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -10.141 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 4.321 (S_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: 395 Temperature: 1.350000 Total energy: -130.708563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.708563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.100798 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -39.498 Base-Backbone interact. energy: -0.455 local terms energy: -63.944322 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -284.988598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.988598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.035540 (E_RNA) where: Base-Base interactions energy: -197.957 where: short stacking energy: -96.742 Base-Backbone interact. energy: 2.274 local terms energy: -93.353034 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 4.047 (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: 396 Temperature: 0.950000 Total energy: -274.002371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.002371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.160654 (E_RNA) where: Base-Base interactions energy: -191.577 where: short stacking energy: -79.836 Base-Backbone interact. energy: -0.307 local terms energy: -88.277159 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -246.207933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.207933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.378906 (E_RNA) where: Base-Base interactions energy: -164.903 where: short stacking energy: -88.746 Base-Backbone interact. energy: -0.107 local terms energy: -83.368795 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -21.469 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: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -236.423559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.423559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.125524 (E_RNA) where: Base-Base interactions energy: -160.626 where: short stacking energy: -66.869 Base-Backbone interact. energy: -0.873 local terms energy: -80.626784 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -237.667362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.667362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.171838 (E_RNA) where: Base-Base interactions energy: -165.961 where: short stacking energy: -73.395 Base-Backbone interact. energy: 0.030 local terms energy: -77.240989 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 5.504 (S_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: 396 Temperature: 1.150000 Total energy: -211.504951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.504951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.941376 (E_RNA) where: Base-Base interactions energy: -134.401 where: short stacking energy: -72.205 Base-Backbone interact. energy: -0.446 local terms energy: -81.095210 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 4.436 (S_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: 396 Temperature: 1.200000 Total energy: -188.358676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.358676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.694644 (E_RNA) where: Base-Base interactions energy: -118.640 where: short stacking energy: -50.459 Base-Backbone interact. energy: -0.771 local terms energy: -74.283443 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 5.336 (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: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -107.436295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.436295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.590259 (E_RNA) where: Base-Base interactions energy: -61.244 where: short stacking energy: -43.043 Base-Backbone interact. energy: -0.554 local terms energy: -53.792777 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -7.763 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: 8.154 (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: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -125.931839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.931839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.530035 (E_RNA) where: Base-Base interactions energy: -81.657 where: short stacking energy: -36.383 Base-Backbone interact. energy: 2.054 local terms energy: -50.926413 where: bonds (distance) C4'-P energy: -9.482 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -0.269 Dist. restrs. and SS energy: 4.598 (S_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: -115.948646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.948646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.461866 (E_RNA) where: Base-Base interactions energy: -56.538 where: short stacking energy: -25.201 Base-Backbone interact. energy: -0.323 local terms energy: -61.600722 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -269.589229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.589229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.136756 (E_RNA) where: Base-Base interactions energy: -176.396 where: short stacking energy: -92.825 Base-Backbone interact. energy: -0.280 local terms energy: -95.460931 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -270.081614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.081614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.585937 (E_RNA) where: Base-Base interactions energy: -185.185 where: short stacking energy: -80.737 Base-Backbone interact. energy: -0.278 local terms energy: -91.123016 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -239.305350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.305350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.831071 (E_RNA) where: Base-Base interactions energy: -155.850 where: short stacking energy: -81.673 Base-Backbone interact. energy: -0.501 local terms energy: -84.480183 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -249.923898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.923898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.789401 (E_RNA) where: Base-Base interactions energy: -176.703 where: short stacking energy: -82.212 Base-Backbone interact. energy: -0.269 local terms energy: -79.818373 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 6.866 (S_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: 397 Temperature: 1.100000 Total energy: -238.982742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.982742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.841141 (E_RNA) where: Base-Base interactions energy: -171.956 where: short stacking energy: -70.400 Base-Backbone interact. energy: -0.169 local terms energy: -72.715747 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -211.745412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.745412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.029575 (E_RNA) where: Base-Base interactions energy: -137.091 where: short stacking energy: -74.391 Base-Backbone interact. energy: 0.244 local terms energy: -76.183111 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -194.246556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.246556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.764004 (E_RNA) where: Base-Base interactions energy: -115.925 where: short stacking energy: -60.701 Base-Backbone interact. energy: -0.141 local terms energy: -79.698039 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -13.689 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -119.230882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.230882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.530640 (E_RNA) where: Base-Base interactions energy: -66.453 where: short stacking energy: -37.725 Base-Backbone interact. energy: -0.338 local terms energy: -57.740224 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -2.239 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 5.300 (S_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: 397 Temperature: 1.300000 Total energy: -107.533472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.533472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.626448 (E_RNA) where: Base-Base interactions energy: -59.998 where: short stacking energy: -45.697 Base-Backbone interact. energy: -0.440 local terms energy: -53.188478 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -109.837039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.837039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.804933 (E_RNA) where: Base-Base interactions energy: -47.797 where: short stacking energy: -33.821 Base-Backbone interact. energy: -0.606 local terms energy: -65.401958 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -4.517 Dist. restrs. and SS energy: 3.968 (S_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: 398 Temperature: 0.900000 Total energy: -271.330568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.330568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.457100 (E_RNA) where: Base-Base interactions energy: -191.412 where: short stacking energy: -82.072 Base-Backbone interact. energy: -0.771 local terms energy: -86.273842 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 7.127 (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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -254.649416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.649416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.649611 (E_RNA) where: Base-Base interactions energy: -165.102 where: short stacking energy: -89.417 Base-Backbone interact. energy: -0.224 local terms energy: -92.323834 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -270.932923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.932923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.425525 (E_RNA) where: Base-Base interactions energy: -183.786 where: short stacking energy: -83.624 Base-Backbone interact. energy: -0.350 local terms energy: -93.289506 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -224.767564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.767564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.471983 (E_RNA) where: Base-Base interactions energy: -139.242 where: short stacking energy: -87.070 Base-Backbone interact. energy: -0.313 local terms energy: -86.916425 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -236.208706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.208706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.831302 (E_RNA) where: Base-Base interactions energy: -170.011 where: short stacking energy: -77.070 Base-Backbone interact. energy: -0.202 local terms energy: -70.618713 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 4.623 (S_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: 398 Temperature: 1.150000 Total energy: -224.687077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.687077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.029499 (E_RNA) where: Base-Base interactions energy: -142.257 where: short stacking energy: -77.868 Base-Backbone interact. energy: 2.102 local terms energy: -86.874233 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -131.597618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.597618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.552016 (E_RNA) where: Base-Base interactions energy: -69.814 where: short stacking energy: -56.267 Base-Backbone interact. energy: -0.229 local terms energy: -64.508514 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -2.194 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -192.282325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.282325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.487527 (E_RNA) where: Base-Base interactions energy: -112.545 where: short stacking energy: -61.355 Base-Backbone interact. energy: -0.817 local terms energy: -82.125578 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 3.205 (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: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -132.119491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.119491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.651289 (E_RNA) where: Base-Base interactions energy: -61.901 where: short stacking energy: -44.837 Base-Backbone interact. energy: -0.378 local terms energy: -72.372326 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 2.532 (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: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -115.993543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.993543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.538870 (E_RNA) where: Base-Base interactions energy: -60.033 where: short stacking energy: -44.835 Base-Backbone interact. energy: -0.312 local terms energy: -56.193757 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -4.012 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: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -277.767597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.767597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.506715 (E_RNA) where: Base-Base interactions energy: -186.479 where: short stacking energy: -76.603 Base-Backbone interact. energy: -0.904 local terms energy: -96.123777 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -267.946933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.946933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.477840 (E_RNA) where: Base-Base interactions energy: -188.329 where: short stacking energy: -89.675 Base-Backbone interact. energy: -0.413 local terms energy: -85.736104 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -248.764361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.764361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.183900 (E_RNA) where: Base-Base interactions energy: -161.348 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.650 local terms energy: -89.185821 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 2.420 (S_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: 399 Temperature: 1.050000 Total energy: -238.164721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.164721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.138905 (E_RNA) where: Base-Base interactions energy: -169.333 where: short stacking energy: -74.477 Base-Backbone interact. energy: -0.292 local terms energy: -74.514636 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -224.333185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.333185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.505635 (E_RNA) where: Base-Base interactions energy: -134.179 where: short stacking energy: -78.911 Base-Backbone interact. energy: -0.307 local terms energy: -93.019805 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 3.172 (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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -219.498517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.498517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.757533 (E_RNA) where: Base-Base interactions energy: -148.443 where: short stacking energy: -70.183 Base-Backbone interact. energy: -0.054 local terms energy: -74.260592 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -127.395413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.395413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.972694 (E_RNA) where: Base-Base interactions energy: -63.467 where: short stacking energy: -46.591 Base-Backbone interact. energy: -0.125 local terms energy: -65.380633 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -3.366 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -181.241079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.241079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.991116 (E_RNA) where: Base-Base interactions energy: -108.081 where: short stacking energy: -54.432 Base-Backbone interact. energy: -0.436 local terms energy: -75.474219 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -7.881 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -111.958275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.958275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.336099 (E_RNA) where: Base-Base interactions energy: -54.953 where: short stacking energy: -43.509 Base-Backbone interact. energy: -0.358 local terms energy: -60.024677 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -9.504 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 3.378 (S_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: 399 Temperature: 1.350000 Total energy: -105.064316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.064316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.623051 (E_RNA) where: Base-Base interactions energy: -54.528 where: short stacking energy: -13.539 Base-Backbone interact. energy: -0.499 local terms energy: -53.596622 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: 8.004 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -285.258112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.258112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.752735 (E_RNA) where: Base-Base interactions energy: -193.455 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.537 local terms energy: -96.760198 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 5.495 (S_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: 400 Temperature: 0.950000 Total energy: -261.099725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.099725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.494619 (E_RNA) where: Base-Base interactions energy: -184.249 where: short stacking energy: -80.733 Base-Backbone interact. energy: -0.514 local terms energy: -81.731733 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 5.395 (S_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: 400 Temperature: 1.000000 Total energy: -257.087687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.087687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.430628 (E_RNA) where: Base-Base interactions energy: -180.813 where: short stacking energy: -57.935 Base-Backbone interact. energy: -0.821 local terms energy: -78.796712 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: 3.343 (S_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: 400 Temperature: 1.050000 Total energy: -238.611174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.611174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.572814 (E_RNA) where: Base-Base interactions energy: -160.111 where: short stacking energy: -77.328 Base-Backbone interact. energy: -0.755 local terms energy: -83.706712 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -226.740989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.740989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.300172 (E_RNA) where: Base-Base interactions energy: -152.632 where: short stacking energy: -77.315 Base-Backbone interact. energy: 1.366 local terms energy: -77.034718 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -197.104244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.104244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.486600 (E_RNA) where: Base-Base interactions energy: -127.888 where: short stacking energy: -76.298 Base-Backbone interact. energy: 1.683 local terms energy: -74.281372 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -174.540450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.540450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.828571 (E_RNA) where: Base-Base interactions energy: -102.657 where: short stacking energy: -52.057 Base-Backbone interact. energy: 3.061 local terms energy: -77.232141 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -139.954289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.954289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.013624 (E_RNA) where: Base-Base interactions energy: -79.879 where: short stacking energy: -55.548 Base-Backbone interact. energy: -0.329 local terms energy: -65.805767 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 6.059 (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: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -126.230949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.230949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.918449 (E_RNA) where: Base-Base interactions energy: -79.337 where: short stacking energy: -40.926 Base-Backbone interact. energy: -0.522 local terms energy: -54.059621 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -3.781 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 7.687 (S_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: 400 Temperature: 1.350000 Total energy: -110.303035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.303035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.351990 (E_RNA) where: Base-Base interactions energy: -54.251 where: short stacking energy: -35.510 Base-Backbone interact. energy: 0.431 local terms energy: -59.531916 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -3.409 Dist. restrs. and SS energy: 3.049 (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: 401 Temperature: 0.900000 Total energy: -278.028472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.028472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.944289 (E_RNA) where: Base-Base interactions energy: -195.022 where: short stacking energy: -82.641 Base-Backbone interact. energy: -0.766 local terms energy: -88.156559 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -258.637887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.637887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.813030 (E_RNA) where: Base-Base interactions energy: -175.453 where: short stacking energy: -70.760 Base-Backbone interact. energy: -0.810 local terms energy: -85.550037 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -259.431623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.431623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.851179 (E_RNA) where: Base-Base interactions energy: -175.940 where: short stacking energy: -79.470 Base-Backbone interact. energy: -0.307 local terms energy: -89.603688 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 6.420 (S_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: 401 Temperature: 1.050000 Total energy: -244.027888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.027888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.325715 (E_RNA) where: Base-Base interactions energy: -174.983 where: short stacking energy: -74.790 Base-Backbone interact. energy: -0.494 local terms energy: -72.848627 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -228.132052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.132052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.603040 (E_RNA) where: Base-Base interactions energy: -154.482 where: short stacking energy: -68.563 Base-Backbone interact. energy: -0.079 local terms energy: -75.042401 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -11.301 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -198.066038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.066038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.408155 (E_RNA) where: Base-Base interactions energy: -119.473 where: short stacking energy: -71.083 Base-Backbone interact. energy: -0.177 local terms energy: -80.758001 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -188.681505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.681505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.133200 (E_RNA) where: Base-Base interactions energy: -107.084 where: short stacking energy: -54.396 Base-Backbone interact. energy: -0.257 local terms energy: -84.792286 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 3.452 (S_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: 401 Temperature: 1.250000 Total energy: -120.801988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.801988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.782399 (E_RNA) where: Base-Base interactions energy: -56.473 where: short stacking energy: -43.945 Base-Backbone interact. energy: -0.259 local terms energy: -67.050099 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -142.252285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.252285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.998663 (E_RNA) where: Base-Base interactions energy: -82.528 where: short stacking energy: -49.616 Base-Backbone interact. energy: -0.142 local terms energy: -66.328843 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -10.311 Dist. restrs. and SS energy: 6.746 (S_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: 401 Temperature: 1.350000 Total energy: -114.940852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.940852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.440146 (E_RNA) where: Base-Base interactions energy: -60.423 where: short stacking energy: -19.568 Base-Backbone interact. energy: 1.639 local terms energy: -59.655929 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 3.499 (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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -284.505882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.505882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.003928 (E_RNA) where: Base-Base interactions energy: -202.410 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.732 local terms energy: -87.862695 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -257.023622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.023622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.480512 (E_RNA) where: Base-Base interactions energy: -168.964 where: short stacking energy: -71.036 Base-Backbone interact. energy: -0.186 local terms energy: -91.330524 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -249.632171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.632171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.425481 (E_RNA) where: Base-Base interactions energy: -168.790 where: short stacking energy: -75.746 Base-Backbone interact. energy: -0.471 local terms energy: -86.163943 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 5.793 (S_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: 402 Temperature: 1.050000 Total energy: -230.525965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.525965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.608636 (E_RNA) where: Base-Base interactions energy: -155.827 where: short stacking energy: -78.780 Base-Backbone interact. energy: -0.203 local terms energy: -78.579222 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -212.929128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.929128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.362593 (E_RNA) where: Base-Base interactions energy: -132.469 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.656 local terms energy: -85.237684 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 5.433 (S_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: 402 Temperature: 1.150000 Total energy: -216.050213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.050213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.198396 (E_RNA) where: Base-Base interactions energy: -141.947 where: short stacking energy: -69.023 Base-Backbone interact. energy: -0.445 local terms energy: -78.806629 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -215.461310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.461310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.599187 (E_RNA) where: Base-Base interactions energy: -127.632 where: short stacking energy: -73.389 Base-Backbone interact. energy: -0.126 local terms energy: -90.840892 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -128.220587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.220587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.631890 (E_RNA) where: Base-Base interactions energy: -73.604 where: short stacking energy: -44.484 Base-Backbone interact. energy: -0.159 local terms energy: -55.869398 where: bonds (distance) C4'-P energy: -9.215 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -4.855 tors. eta vs tors. theta energy: -5.243 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -106.911672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.911672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.897880 (E_RNA) where: Base-Base interactions energy: -55.343 where: short stacking energy: -33.610 Base-Backbone interact. energy: 0.251 local terms energy: -56.806198 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -112.554739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.554739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.920199 (E_RNA) where: Base-Base interactions energy: -54.868 where: short stacking energy: -32.168 Base-Backbone interact. energy: -0.452 local terms energy: -62.600027 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 5.365 (S_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: 403 Temperature: 0.900000 Total energy: -266.469837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.469837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.871147 (E_RNA) where: Base-Base interactions energy: -182.972 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.463 local terms energy: -89.435957 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 6.401 (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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -258.013122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.013122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.397927 (E_RNA) where: Base-Base interactions energy: -181.733 where: short stacking energy: -63.639 Base-Backbone interact. energy: -0.550 local terms energy: -79.114961 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 3.385 (S_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: 403 Temperature: 1.000000 Total energy: -259.108462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.108462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.939519 (E_RNA) where: Base-Base interactions energy: -176.257 where: short stacking energy: -70.104 Base-Backbone interact. energy: -0.530 local terms energy: -88.153017 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -230.418823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.418823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.619613 (E_RNA) where: Base-Base interactions energy: -148.689 where: short stacking energy: -78.522 Base-Backbone interact. energy: -0.268 local terms energy: -85.663281 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -234.456959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.456959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.169984 (E_RNA) where: Base-Base interactions energy: -153.379 where: short stacking energy: -73.571 Base-Backbone interact. energy: -0.290 local terms energy: -86.500603 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 5.713 (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: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -183.502854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.502854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.560069 (E_RNA) where: Base-Base interactions energy: -114.771 where: short stacking energy: -56.669 Base-Backbone interact. energy: -0.230 local terms energy: -70.558744 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -9.987 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: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -216.586561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.586561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.481588 (E_RNA) where: Base-Base interactions energy: -149.626 where: short stacking energy: -64.178 Base-Backbone interact. energy: 0.413 local terms energy: -70.268811 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 2.895 (S_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: 403 Temperature: 1.250000 Total energy: -117.614639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.614639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.257962 (E_RNA) where: Base-Base interactions energy: -60.831 where: short stacking energy: -30.118 Base-Backbone interact. energy: -0.412 local terms energy: -59.015023 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -132.544349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.544349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.498986 (E_RNA) where: Base-Base interactions energy: -65.678 where: short stacking energy: -55.948 Base-Backbone interact. energy: 0.742 local terms energy: -68.563345 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -137.968521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.968521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.497011 (E_RNA) where: Base-Base interactions energy: -74.284 where: short stacking energy: -37.968 Base-Backbone interact. energy: -0.053 local terms energy: -72.159482 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -276.458189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.458189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.947019 (E_RNA) where: Base-Base interactions energy: -184.740 where: short stacking energy: -84.721 Base-Backbone interact. energy: -1.236 local terms energy: -95.971467 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -264.797505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.797505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.339139 (E_RNA) where: Base-Base interactions energy: -181.366 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.890 local terms energy: -86.083130 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -265.810895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.810895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.959731 (E_RNA) where: Base-Base interactions energy: -179.115 where: short stacking energy: -70.980 Base-Backbone interact. energy: -0.086 local terms energy: -91.758308 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 5.149 (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: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -237.407239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.407239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.830725 (E_RNA) where: Base-Base interactions energy: -160.407 where: short stacking energy: -82.133 Base-Backbone interact. energy: -0.323 local terms energy: -79.100350 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -220.174866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.174866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.853777 (E_RNA) where: Base-Base interactions energy: -149.666 where: short stacking energy: -70.229 Base-Backbone interact. energy: -0.281 local terms energy: -74.906680 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -205.689873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.689873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.770625 (E_RNA) where: Base-Base interactions energy: -132.466 where: short stacking energy: -76.405 Base-Backbone interact. energy: -0.131 local terms energy: -83.174293 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 10.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -178.723226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.723226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.656698 (E_RNA) where: Base-Base interactions energy: -118.320 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.351 local terms energy: -63.984901 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -118.602050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.602050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.035816 (E_RNA) where: Base-Base interactions energy: -56.953 where: short stacking energy: -41.161 Base-Backbone interact. energy: 0.630 local terms energy: -62.712393 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -1.852 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -141.418132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.418132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.758367 (E_RNA) where: Base-Base interactions energy: -73.481 where: short stacking energy: -51.020 Base-Backbone interact. energy: 0.388 local terms energy: -69.664623 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -14.424 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: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -141.436532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.436532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.910620 (E_RNA) where: Base-Base interactions energy: -83.144 where: short stacking energy: -44.145 Base-Backbone interact. energy: 2.901 local terms energy: -64.667475 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 3.474 (S_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: 405 Temperature: 0.900000 Total energy: -277.181863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.181863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.879813 (E_RNA) where: Base-Base interactions energy: -188.010 where: short stacking energy: -84.902 Base-Backbone interact. energy: -1.818 local terms energy: -93.051792 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -273.865917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.865917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.731948 (E_RNA) where: Base-Base interactions energy: -192.528 where: short stacking energy: -85.560 Base-Backbone interact. energy: -0.663 local terms energy: -86.541209 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 5.866 (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: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -261.066402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.066402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.295128 (E_RNA) where: Base-Base interactions energy: -173.354 where: short stacking energy: -80.404 Base-Backbone interact. energy: -0.662 local terms energy: -89.278754 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -23.067 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -234.644558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.644558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.282381 (E_RNA) where: Base-Base interactions energy: -159.840 where: short stacking energy: -78.822 Base-Backbone interact. energy: -0.117 local terms energy: -77.325332 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: 2.638 (S_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: 405 Temperature: 1.100000 Total energy: -235.804931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.804931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.615328 (E_RNA) where: Base-Base interactions energy: -163.141 where: short stacking energy: -65.565 Base-Backbone interact. energy: -1.334 local terms energy: -75.140337 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -11.998 Dist. restrs. and SS energy: 3.810 (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: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -209.500975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.500975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.250321 (E_RNA) where: Base-Base interactions energy: -135.787 where: short stacking energy: -75.001 Base-Backbone interact. energy: -0.207 local terms energy: -79.255965 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 5.749 (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: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -164.327412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.327412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.544544 (E_RNA) where: Base-Base interactions energy: -97.825 where: short stacking energy: -48.830 Base-Backbone interact. energy: -1.859 local terms energy: -68.860450 where: bonds (distance) C4'-P energy: -5.833 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -144.059380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.059380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.547904 (E_RNA) where: Base-Base interactions energy: -70.060 where: short stacking energy: -51.643 Base-Backbone interact. energy: -0.243 local terms energy: -77.245419 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -134.437130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.437130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.933406 (E_RNA) where: Base-Base interactions energy: -67.375 where: short stacking energy: -33.601 Base-Backbone interact. energy: -0.267 local terms energy: -69.291609 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -158.929858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.929858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.782651 (E_RNA) where: Base-Base interactions energy: -106.675 where: short stacking energy: -52.940 Base-Backbone interact. energy: -0.893 local terms energy: -58.214771 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -3.798 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -280.862908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.862908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.738468 (E_RNA) where: Base-Base interactions energy: -192.573 where: short stacking energy: -81.261 Base-Backbone interact. energy: -1.124 local terms energy: -92.042291 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 4.876 (S_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: 406 Temperature: 0.950000 Total energy: -266.705571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.705571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.725970 (E_RNA) where: Base-Base interactions energy: -184.931 where: short stacking energy: -85.637 Base-Backbone interact. energy: -0.103 local terms energy: -91.692623 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 10.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -251.519802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.519802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.532249 (E_RNA) where: Base-Base interactions energy: -158.514 where: short stacking energy: -84.653 Base-Backbone interact. energy: -0.272 local terms energy: -94.746060 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -21.356 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -231.198301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.198301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.739122 (E_RNA) where: Base-Base interactions energy: -151.408 where: short stacking energy: -74.792 Base-Backbone interact. energy: -0.287 local terms energy: -83.044390 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -237.097202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.097202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.500005 (E_RNA) where: Base-Base interactions energy: -160.095 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.335 local terms energy: -83.069680 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 6.403 (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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -217.889301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.889301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.954411 (E_RNA) where: Base-Base interactions energy: -128.521 where: short stacking energy: -80.221 Base-Backbone interact. energy: -0.259 local terms energy: -92.173914 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -24.690 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -151.594923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.594923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.565581 (E_RNA) where: Base-Base interactions energy: -78.665 where: short stacking energy: -62.225 Base-Backbone interact. energy: -0.174 local terms energy: -75.726069 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 2.971 (S_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: 406 Temperature: 1.250000 Total energy: -155.159095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.159095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.800485 (E_RNA) where: Base-Base interactions energy: -94.273 where: short stacking energy: -47.441 Base-Backbone interact. energy: -0.062 local terms energy: -67.465528 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -173.178540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.178540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.673774 (E_RNA) where: Base-Base interactions energy: -99.324 where: short stacking energy: -39.258 Base-Backbone interact. energy: -0.287 local terms energy: -76.062706 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 2.495 (S_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: 406 Temperature: 1.350000 Total energy: -88.523986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.523986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.564688 (E_RNA) where: Base-Base interactions energy: -41.480 where: short stacking energy: -30.374 Base-Backbone interact. energy: 0.008 local terms energy: -51.092450 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -10.491 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 4.041 (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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -282.493256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.493256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.435585 (E_RNA) where: Base-Base interactions energy: -192.589 where: short stacking energy: -88.988 Base-Backbone interact. energy: -2.363 local terms energy: -94.483890 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -285.341190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.341190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.183375 (E_RNA) where: Base-Base interactions energy: -190.355 where: short stacking energy: -83.931 Base-Backbone interact. energy: -0.909 local terms energy: -97.919453 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 3.842 (S_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: 407 Temperature: 1.000000 Total energy: -250.678057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.678057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.107558 (E_RNA) where: Base-Base interactions energy: -168.510 where: short stacking energy: -74.437 Base-Backbone interact. energy: -0.086 local terms energy: -88.511162 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 6.430 (S_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: 407 Temperature: 1.050000 Total energy: -247.132348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.132348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.962339 (E_RNA) where: Base-Base interactions energy: -169.920 where: short stacking energy: -77.492 Base-Backbone interact. energy: -1.272 local terms energy: -82.769388 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -213.988783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.988783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.289834 (E_RNA) where: Base-Base interactions energy: -139.680 where: short stacking energy: -58.189 Base-Backbone interact. energy: -0.271 local terms energy: -76.338665 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -8.885 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: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -204.285780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.285780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.402975 (E_RNA) where: Base-Base interactions energy: -121.444 where: short stacking energy: -62.083 Base-Backbone interact. energy: -0.236 local terms energy: -85.722784 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 3.117 (S_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: 407 Temperature: 1.200000 Total energy: -126.329967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.329967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.171486 (E_RNA) where: Base-Base interactions energy: -79.526 where: short stacking energy: -50.168 Base-Backbone interact. energy: -0.367 local terms energy: -49.278085 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -0.734 tors. eta vs tors. theta energy: 2.564 Dist. restrs. and SS energy: 2.842 (S_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: 407 Temperature: 1.250000 Total energy: -172.281969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.281969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.675468 (E_RNA) where: Base-Base interactions energy: -101.745 where: short stacking energy: -63.235 Base-Backbone interact. energy: -0.479 local terms energy: -76.451478 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -116.733792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.733792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.086372 (E_RNA) where: Base-Base interactions energy: -66.625 where: short stacking energy: -51.800 Base-Backbone interact. energy: -0.284 local terms energy: -53.177332 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -2.618 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 3.353 (S_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: 407 Temperature: 1.350000 Total energy: -127.041793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.041793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.572842 (E_RNA) where: Base-Base interactions energy: -70.756 where: short stacking energy: -28.555 Base-Backbone interact. energy: -0.418 local terms energy: -60.399424 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -2.967 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -284.016416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.016416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.539594 (E_RNA) where: Base-Base interactions energy: -196.258 where: short stacking energy: -86.595 Base-Backbone interact. energy: -0.803 local terms energy: -93.479186 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -278.748951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.748951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.646662 (E_RNA) where: Base-Base interactions energy: -194.240 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.923 local terms energy: -87.484119 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 3.898 (S_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: 408 Temperature: 1.000000 Total energy: -258.421042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.421042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.000952 (E_RNA) where: Base-Base interactions energy: -175.849 where: short stacking energy: -81.653 Base-Backbone interact. energy: -1.573 local terms energy: -88.578707 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -251.701910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.701910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.967565 (E_RNA) where: Base-Base interactions energy: -172.349 where: short stacking energy: -71.959 Base-Backbone interact. energy: -0.501 local terms energy: -87.117733 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 8.266 (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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -216.228922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.228922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.327137 (E_RNA) where: Base-Base interactions energy: -135.626 where: short stacking energy: -86.288 Base-Backbone interact. energy: -0.254 local terms energy: -83.446781 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -208.729467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.729467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.165630 (E_RNA) where: Base-Base interactions energy: -139.534 where: short stacking energy: -62.284 Base-Backbone interact. energy: -1.714 local terms energy: -75.916988 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -176.039659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.039659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.069559 (E_RNA) where: Base-Base interactions energy: -114.828 where: short stacking energy: -50.257 Base-Backbone interact. energy: 0.036 local terms energy: -68.278029 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -112.950727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.950325 (E_RNA) where: Base-Base interactions energy: -56.896 where: short stacking energy: -41.138 Base-Backbone interact. energy: -0.159 local terms energy: -60.895167 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -114.339338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.339338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.130902 (E_RNA) where: Base-Base interactions energy: -57.540 where: short stacking energy: -27.603 Base-Backbone interact. energy: 0.980 local terms energy: -59.570774 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: 3.914 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: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -107.330887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.330887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.615652 (E_RNA) where: Base-Base interactions energy: -47.686 where: short stacking energy: -26.410 Base-Backbone interact. energy: -0.657 local terms energy: -67.272097 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -283.516543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.516543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.056009 (E_RNA) where: Base-Base interactions energy: -196.122 where: short stacking energy: -88.251 Base-Backbone interact. energy: -0.888 local terms energy: -93.046429 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -274.752178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.752178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.540591 (E_RNA) where: Base-Base interactions energy: -188.286 where: short stacking energy: -70.266 Base-Backbone interact. energy: -0.260 local terms energy: -90.994120 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 4.788 (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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -263.606123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.606123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.909747 (E_RNA) where: Base-Base interactions energy: -174.011 where: short stacking energy: -73.437 Base-Backbone interact. energy: -0.483 local terms energy: -95.415725 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -241.276058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.276058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.501549 (E_RNA) where: Base-Base interactions energy: -167.507 where: short stacking energy: -72.821 Base-Backbone interact. energy: -0.531 local terms energy: -79.464149 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -210.129704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.129704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.646243 (E_RNA) where: Base-Base interactions energy: -128.342 where: short stacking energy: -59.729 Base-Backbone interact. energy: -0.679 local terms energy: -85.625263 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 4.517 (S_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: 409 Temperature: 1.150000 Total energy: -216.225369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.225369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.681468 (E_RNA) where: Base-Base interactions energy: -137.435 where: short stacking energy: -75.479 Base-Backbone interact. energy: -0.296 local terms energy: -85.949899 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -184.163208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.163208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.405147 (E_RNA) where: Base-Base interactions energy: -107.797 where: short stacking energy: -56.056 Base-Backbone interact. energy: -0.133 local terms energy: -78.474745 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -15.692 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: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -161.507298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.507298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.932242 (E_RNA) where: Base-Base interactions energy: -93.248 where: short stacking energy: -48.804 Base-Backbone interact. energy: -0.800 local terms energy: -68.883735 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -11.348 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: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -93.921464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.921464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.492364 (E_RNA) where: Base-Base interactions energy: -37.433 where: short stacking energy: -36.416 Base-Backbone interact. energy: -0.031 local terms energy: -60.028556 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -10.257 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -105.564101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.564101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.758038 (E_RNA) where: Base-Base interactions energy: -54.137 where: short stacking energy: -40.306 Base-Backbone interact. energy: 0.317 local terms energy: -54.937763 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -8.708 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: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -277.561592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.561592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.546012 (E_RNA) where: Base-Base interactions energy: -195.524 where: short stacking energy: -88.301 Base-Backbone interact. energy: -0.742 local terms energy: -86.280461 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -270.907533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.907533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.664236 (E_RNA) where: Base-Base interactions energy: -192.722 where: short stacking energy: -89.647 Base-Backbone interact. energy: -0.856 local terms energy: -84.086626 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -271.033503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.033503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.229145 (E_RNA) where: Base-Base interactions energy: -187.600 where: short stacking energy: -90.091 Base-Backbone interact. energy: -0.389 local terms energy: -89.240222 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 6.196 (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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -248.856214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.856214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.139933 (E_RNA) where: Base-Base interactions energy: -168.810 where: short stacking energy: -74.564 Base-Backbone interact. energy: -0.650 local terms energy: -84.680621 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 5.284 (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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -204.512821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.512821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.389840 (E_RNA) where: Base-Base interactions energy: -118.335 where: short stacking energy: -74.683 Base-Backbone interact. energy: -0.580 local terms energy: -88.474911 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 2.877 (S_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: 410 Temperature: 1.150000 Total energy: -210.566541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.566541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.012560 (E_RNA) where: Base-Base interactions energy: -138.052 where: short stacking energy: -61.934 Base-Backbone interact. energy: -0.235 local terms energy: -73.725151 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -10.928 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -205.785265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.785265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.548134 (E_RNA) where: Base-Base interactions energy: -123.969 where: short stacking energy: -72.799 Base-Backbone interact. energy: -0.525 local terms energy: -83.054165 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -19.675 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: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -186.888014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.888014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.126930 (E_RNA) where: Base-Base interactions energy: -117.176 where: short stacking energy: -57.917 Base-Backbone interact. energy: -0.022 local terms energy: -72.928465 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -142.673970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.673970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.984430 (E_RNA) where: Base-Base interactions energy: -90.898 where: short stacking energy: -47.175 Base-Backbone interact. energy: -0.474 local terms energy: -58.612868 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -3.208 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -101.677796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.677796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.696619 (E_RNA) where: Base-Base interactions energy: -47.394 where: short stacking energy: -24.192 Base-Backbone interact. energy: -0.264 local terms energy: -56.038497 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -5.024 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: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -279.304361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.304361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.900784 (E_RNA) where: Base-Base interactions energy: -193.785 where: short stacking energy: -87.142 Base-Backbone interact. energy: -0.905 local terms energy: -89.210699 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -268.805589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.805589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.955064 (E_RNA) where: Base-Base interactions energy: -190.428 where: short stacking energy: -85.623 Base-Backbone interact. energy: -0.516 local terms energy: -83.011238 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -264.986590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.986590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.772962 (E_RNA) where: Base-Base interactions energy: -177.115 where: short stacking energy: -85.653 Base-Backbone interact. energy: -1.223 local terms energy: -93.434917 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 6.786 (S_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: 411 Temperature: 1.050000 Total energy: -244.440768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.440768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.859142 (E_RNA) where: Base-Base interactions energy: -171.317 where: short stacking energy: -74.193 Base-Backbone interact. energy: -0.312 local terms energy: -79.229583 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -211.264706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.264706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.034618 (E_RNA) where: Base-Base interactions energy: -122.597 where: short stacking energy: -70.355 Base-Backbone interact. energy: -0.026 local terms energy: -92.411746 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 3.770 (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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -225.693370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.693370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.848315 (E_RNA) where: Base-Base interactions energy: -139.830 where: short stacking energy: -72.492 Base-Backbone interact. energy: 0.836 local terms energy: -88.854284 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -19.651 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -206.380523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.380523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.506102 (E_RNA) where: Base-Base interactions energy: -133.281 where: short stacking energy: -73.688 Base-Backbone interact. energy: -0.006 local terms energy: -74.218236 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -133.631951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.631951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.944229 (E_RNA) where: Base-Base interactions energy: -75.681 where: short stacking energy: -50.863 Base-Backbone interact. energy: 0.676 local terms energy: -60.938538 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -9.729 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: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -96.369356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.369356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.184772 (E_RNA) where: Base-Base interactions energy: -41.051 where: short stacking energy: -19.749 Base-Backbone interact. energy: 0.597 local terms energy: -60.731193 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: 6.045 Dist. restrs. and SS energy: 4.815 (S_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: 411 Temperature: 1.350000 Total energy: -125.556163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.556163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.267389 (E_RNA) where: Base-Base interactions energy: -69.854 where: short stacking energy: -46.826 Base-Backbone interact. energy: -0.107 local terms energy: -58.306304 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -3.227 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 2.711 (S_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: 412 Temperature: 0.900000 Total energy: -275.912680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.912680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.924014 (E_RNA) where: Base-Base interactions energy: -185.668 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.487 local terms energy: -96.768790 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -264.696281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.696281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.035175 (E_RNA) where: Base-Base interactions energy: -178.192 where: short stacking energy: -80.065 Base-Backbone interact. energy: -0.715 local terms energy: -92.127994 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -267.639336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.639336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.550449 (E_RNA) where: Base-Base interactions energy: -179.955 where: short stacking energy: -90.029 Base-Backbone interact. energy: -0.173 local terms energy: -94.422514 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 6.911 (S_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: 412 Temperature: 1.050000 Total energy: -255.406687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.406687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.682871 (E_RNA) where: Base-Base interactions energy: -173.236 where: short stacking energy: -69.219 Base-Backbone interact. energy: -0.708 local terms energy: -89.738856 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -221.096940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.096940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.163310 (E_RNA) where: Base-Base interactions energy: -133.801 where: short stacking energy: -77.899 Base-Backbone interact. energy: -0.174 local terms energy: -90.188078 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 3.066 (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: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -208.785529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.785529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.863755 (E_RNA) where: Base-Base interactions energy: -129.630 where: short stacking energy: -75.862 Base-Backbone interact. energy: -0.125 local terms energy: -83.108525 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 4.078 (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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -172.882017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.882017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.082828 (E_RNA) where: Base-Base interactions energy: -101.360 where: short stacking energy: -53.312 Base-Backbone interact. energy: -1.466 local terms energy: -73.255911 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -121.657349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.657349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.654309 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -31.660 Base-Backbone interact. energy: -0.206 local terms energy: -56.258016 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -2.443 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 5.997 (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: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -121.306844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.306844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.953400 (E_RNA) where: Base-Base interactions energy: -67.827 where: short stacking energy: -47.840 Base-Backbone interact. energy: -0.433 local terms energy: -61.693320 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -3.433 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -100.116308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.116308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.227039 (E_RNA) where: Base-Base interactions energy: -40.130 where: short stacking energy: -29.636 Base-Backbone interact. energy: -0.455 local terms energy: -61.641893 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 2.111 (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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -276.790842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.790842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.950015 (E_RNA) where: Base-Base interactions energy: -193.904 where: short stacking energy: -86.561 Base-Backbone interact. energy: -0.424 local terms energy: -88.622009 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -258.797510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.797510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.583853 (E_RNA) where: Base-Base interactions energy: -175.535 where: short stacking energy: -70.887 Base-Backbone interact. energy: -1.666 local terms energy: -88.382876 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -267.360755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.360755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.377073 (E_RNA) where: Base-Base interactions energy: -186.623 where: short stacking energy: -85.539 Base-Backbone interact. energy: -0.474 local terms energy: -85.280286 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 5.016 (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: 413 Temperature: 1.050000 Total energy: -243.378001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.378001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.558526 (E_RNA) where: Base-Base interactions energy: -160.335 where: short stacking energy: -70.497 Base-Backbone interact. energy: -0.523 local terms energy: -87.700539 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -225.237731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.237731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.183336 (E_RNA) where: Base-Base interactions energy: -141.323 where: short stacking energy: -86.642 Base-Backbone interact. energy: 2.068 local terms energy: -87.928387 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -26.136 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: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -198.308224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.308224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.412498 (E_RNA) where: Base-Base interactions energy: -118.901 where: short stacking energy: -74.975 Base-Backbone interact. energy: -0.388 local terms energy: -81.123491 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 2.104 (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: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -212.279819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.279819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.605824 (E_RNA) where: Base-Base interactions energy: -129.850 where: short stacking energy: -74.329 Base-Backbone interact. energy: -0.023 local terms energy: -83.733060 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -23.288 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -106.014516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.014516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.860957 (E_RNA) where: Base-Base interactions energy: -42.191 where: short stacking energy: -33.792 Base-Backbone interact. energy: -0.102 local terms energy: -68.568599 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 4.846 (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: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -100.942978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.942978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.800053 (E_RNA) where: Base-Base interactions energy: -51.368 where: short stacking energy: -39.957 Base-Backbone interact. energy: 0.303 local terms energy: -57.735071 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -103.154377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.154377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.779901 (E_RNA) where: Base-Base interactions energy: -56.432 where: short stacking energy: -27.294 Base-Backbone interact. energy: 2.657 local terms energy: -51.004916 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -6.428 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: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -271.341420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.341420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.310036 (E_RNA) where: Base-Base interactions energy: -187.624 where: short stacking energy: -77.997 Base-Backbone interact. energy: -0.701 local terms energy: -88.984738 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 5.969 (S_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: 414 Temperature: 0.950000 Total energy: -253.374577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.374577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.952460 (E_RNA) where: Base-Base interactions energy: -178.892 where: short stacking energy: -72.821 Base-Backbone interact. energy: -0.707 local terms energy: -78.353863 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 4.578 (S_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: 414 Temperature: 1.000000 Total energy: -254.883245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.883245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.874717 (E_RNA) where: Base-Base interactions energy: -173.060 where: short stacking energy: -77.864 Base-Backbone interact. energy: -0.205 local terms energy: -88.609370 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 6.991 (S_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: 414 Temperature: 1.050000 Total energy: -238.211444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.211444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.702077 (E_RNA) where: Base-Base interactions energy: -165.293 where: short stacking energy: -65.954 Base-Backbone interact. energy: 0.026 local terms energy: -78.435544 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 5.491 (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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -209.430998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.430998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.306461 (E_RNA) where: Base-Base interactions energy: -126.794 where: short stacking energy: -70.028 Base-Backbone interact. energy: -0.024 local terms energy: -84.488341 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 1.875 (S_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: 414 Temperature: 1.150000 Total energy: -185.755469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.755469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.214281 (E_RNA) where: Base-Base interactions energy: -113.330 where: short stacking energy: -53.627 Base-Backbone interact. energy: -0.377 local terms energy: -77.506767 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -190.511033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.511033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.529741 (E_RNA) where: Base-Base interactions energy: -113.008 where: short stacking energy: -65.248 Base-Backbone interact. energy: -0.070 local terms energy: -79.451709 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -18.344 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: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -116.164815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.164815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.185094 (E_RNA) where: Base-Base interactions energy: -53.119 where: short stacking energy: -34.570 Base-Backbone interact. energy: -0.412 local terms energy: -66.654019 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: 0.636 Dist. restrs. and SS energy: 4.020 (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: 414 Temperature: 1.300000 Total energy: -143.788578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.788578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.040891 (E_RNA) where: Base-Base interactions energy: -87.540 where: short stacking energy: -42.372 Base-Backbone interact. energy: -0.193 local terms energy: -65.307920 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 9.252 (S_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: 414 Temperature: 1.350000 Total energy: -115.836957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.836957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.242072 (E_RNA) where: Base-Base interactions energy: -64.764 where: short stacking energy: -39.955 Base-Backbone interact. energy: -0.418 local terms energy: -58.060612 where: bonds (distance) C4'-P energy: -7.057 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -280.581129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.581129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.213984 (E_RNA) where: Base-Base interactions energy: -191.864 where: short stacking energy: -93.230 Base-Backbone interact. energy: -1.791 local terms energy: -93.558647 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 6.633 (S_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: 415 Temperature: 0.950000 Total energy: -281.974132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.974132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.577049 (E_RNA) where: Base-Base interactions energy: -199.363 where: short stacking energy: -88.455 Base-Backbone interact. energy: -1.225 local terms energy: -87.989043 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -19.394 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -278.226380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.226380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.477180 (E_RNA) where: Base-Base interactions energy: -188.977 where: short stacking energy: -82.685 Base-Backbone interact. energy: -0.560 local terms energy: -92.940152 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -219.134127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.134127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.940871 (E_RNA) where: Base-Base interactions energy: -126.014 where: short stacking energy: -64.347 Base-Backbone interact. energy: -0.136 local terms energy: -95.790809 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -238.155954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.155954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.547418 (E_RNA) where: Base-Base interactions energy: -164.109 where: short stacking energy: -74.078 Base-Backbone interact. energy: -0.266 local terms energy: -81.172700 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -199.683138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.683138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.872019 (E_RNA) where: Base-Base interactions energy: -113.998 where: short stacking energy: -61.497 Base-Backbone interact. energy: -0.469 local terms energy: -86.404444 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -18.616 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: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -173.076125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.076125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.560171 (E_RNA) where: Base-Base interactions energy: -94.559 where: short stacking energy: -48.872 Base-Backbone interact. energy: -0.695 local terms energy: -84.306633 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 6.484 (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: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -122.148601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.148601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.981231 (E_RNA) where: Base-Base interactions energy: -63.918 where: short stacking energy: -34.905 Base-Backbone interact. energy: 1.964 local terms energy: -65.027218 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 4.833 (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: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -102.596057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.596057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.969735 (E_RNA) where: Base-Base interactions energy: -47.283 where: short stacking energy: -37.456 Base-Backbone interact. energy: -0.413 local terms energy: -61.274075 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 6.374 (S_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: 415 Temperature: 1.350000 Total energy: -129.730169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.730169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.702115 (E_RNA) where: Base-Base interactions energy: -74.138 where: short stacking energy: -28.041 Base-Backbone interact. energy: -0.275 local terms energy: -58.288706 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: 1.227 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -281.587374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.587374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.163287 (E_RNA) where: Base-Base interactions energy: -199.826 where: short stacking energy: -79.953 Base-Backbone interact. energy: 1.569 local terms energy: -90.905903 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -265.556661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.556661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.085675 (E_RNA) where: Base-Base interactions energy: -182.721 where: short stacking energy: -78.790 Base-Backbone interact. energy: -1.846 local terms energy: -86.518818 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -269.087431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.087431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.129194 (E_RNA) where: Base-Base interactions energy: -186.442 where: short stacking energy: -81.983 Base-Backbone interact. energy: -0.979 local terms energy: -87.708688 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -224.509426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.509426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.410264 (E_RNA) where: Base-Base interactions energy: -142.579 where: short stacking energy: -69.620 Base-Backbone interact. energy: 0.180 local terms energy: -85.011468 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -5.051 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 2.901 (S_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: 416 Temperature: 1.100000 Total energy: -246.775329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.775329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.778091 (E_RNA) where: Base-Base interactions energy: -165.681 where: short stacking energy: -72.206 Base-Backbone interact. energy: -0.011 local terms energy: -88.085615 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -217.048385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.048385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.922462 (E_RNA) where: Base-Base interactions energy: -129.385 where: short stacking energy: -81.906 Base-Backbone interact. energy: -0.183 local terms energy: -88.354623 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -176.735573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.735573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.712652 (E_RNA) where: Base-Base interactions energy: -125.186 where: short stacking energy: -57.465 Base-Backbone interact. energy: -0.613 local terms energy: -55.914033 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -110.508755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.508755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.667275 (E_RNA) where: Base-Base interactions energy: -47.796 where: short stacking energy: -37.997 Base-Backbone interact. energy: -0.205 local terms energy: -66.666067 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -143.786953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.786953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.726330 (E_RNA) where: Base-Base interactions energy: -78.817 where: short stacking energy: -47.538 Base-Backbone interact. energy: -0.785 local terms energy: -69.124237 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -11.167 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 4.939 (S_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: 416 Temperature: 1.350000 Total energy: -117.026582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.026582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.589051 (E_RNA) where: Base-Base interactions energy: -62.149 where: short stacking energy: -45.430 Base-Backbone interact. energy: -0.681 local terms energy: -62.758712 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -3.726 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -276.171680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.171680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.055044 (E_RNA) where: Base-Base interactions energy: -198.805 where: short stacking energy: -91.608 Base-Backbone interact. energy: -0.880 local terms energy: -84.370435 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 7.883 (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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -269.857975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.857975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.038083 (E_RNA) where: Base-Base interactions energy: -180.281 where: short stacking energy: -76.534 Base-Backbone interact. energy: -0.501 local terms energy: -92.256070 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -274.468254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.468254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.906479 (E_RNA) where: Base-Base interactions energy: -184.107 where: short stacking energy: -75.756 Base-Backbone interact. energy: -0.984 local terms energy: -94.815557 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -242.217645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.217645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.597176 (E_RNA) where: Base-Base interactions energy: -154.383 where: short stacking energy: -75.197 Base-Backbone interact. energy: -1.109 local terms energy: -92.104728 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -230.469991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.469991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.723288 (E_RNA) where: Base-Base interactions energy: -152.381 where: short stacking energy: -96.972 Base-Backbone interact. energy: -0.062 local terms energy: -80.279886 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -22.231 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -191.728070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.728070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.039219 (E_RNA) where: Base-Base interactions energy: -114.859 where: short stacking energy: -66.457 Base-Backbone interact. energy: -1.942 local terms energy: -79.238384 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 4.311 (S_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: 417 Temperature: 1.200000 Total energy: -155.440053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.440053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.487697 (E_RNA) where: Base-Base interactions energy: -94.807 where: short stacking energy: -46.680 Base-Backbone interact. energy: -0.616 local terms energy: -63.064473 where: bonds (distance) C4'-P energy: -9.770 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -140.725979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.725979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.197884 (E_RNA) where: Base-Base interactions energy: -78.011 where: short stacking energy: -56.951 Base-Backbone interact. energy: -0.095 local terms energy: -63.091829 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -115.639899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.639899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.745993 (E_RNA) where: Base-Base interactions energy: -56.175 where: short stacking energy: -33.537 Base-Backbone interact. energy: -0.525 local terms energy: -62.045812 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -114.010176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.010176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.799957 (E_RNA) where: Base-Base interactions energy: -49.213 where: short stacking energy: -43.347 Base-Backbone interact. energy: -0.762 local terms energy: -65.825158 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -5.226 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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -284.417114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.417114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.847140 (E_RNA) where: Base-Base interactions energy: -196.975 where: short stacking energy: -86.468 Base-Backbone interact. energy: -0.499 local terms energy: -92.373223 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 5.430 (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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -264.142028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.142028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.538996 (E_RNA) where: Base-Base interactions energy: -176.514 where: short stacking energy: -80.062 Base-Backbone interact. energy: 0.457 local terms energy: -90.482102 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -17.958 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: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -262.383819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.383819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.977617 (E_RNA) where: Base-Base interactions energy: -183.556 where: short stacking energy: -83.379 Base-Backbone interact. energy: -1.157 local terms energy: -86.265550 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 8.594 (S_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: 418 Temperature: 1.050000 Total energy: -232.727999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.727999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.055816 (E_RNA) where: Base-Base interactions energy: -161.072 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.508 local terms energy: -76.476048 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -231.257059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.257059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.629575 (E_RNA) where: Base-Base interactions energy: -147.569 where: short stacking energy: -87.185 Base-Backbone interact. energy: -0.011 local terms energy: -86.050393 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -25.469 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: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -222.579300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.579300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.551783 (E_RNA) where: Base-Base interactions energy: -126.638 where: short stacking energy: -83.360 Base-Backbone interact. energy: -0.005 local terms energy: -96.909467 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.972 (S_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: 418 Temperature: 1.200000 Total energy: -123.706708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.706708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.263379 (E_RNA) where: Base-Base interactions energy: -58.313 where: short stacking energy: -43.352 Base-Backbone interact. energy: -0.324 local terms energy: -68.626382 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 3.557 (S_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: 418 Temperature: 1.250000 Total energy: -140.384271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.384271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.674133 (E_RNA) where: Base-Base interactions energy: -77.878 where: short stacking energy: -44.664 Base-Backbone interact. energy: -0.631 local terms energy: -65.165281 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -11.111 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 3.290 (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: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -121.913928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.913928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.918431 (E_RNA) where: Base-Base interactions energy: -65.743 where: short stacking energy: -27.978 Base-Backbone interact. energy: 4.464 local terms energy: -65.639706 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 5.005 (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: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -128.410673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.410673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.463250 (E_RNA) where: Base-Base interactions energy: -69.994 where: short stacking energy: -35.872 Base-Backbone interact. energy: -0.234 local terms energy: -61.235147 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: 0.059 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -290.699501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.699501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.128737 (E_RNA) where: Base-Base interactions energy: -198.395 where: short stacking energy: -86.547 Base-Backbone interact. energy: -0.558 local terms energy: -100.175929 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 8.429 (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: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -273.058440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.058440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.872121 (E_RNA) where: Base-Base interactions energy: -169.395 where: short stacking energy: -85.963 Base-Backbone interact. energy: -0.846 local terms energy: -105.630966 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -270.505224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.505224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.891021 (E_RNA) where: Base-Base interactions energy: -198.639 where: short stacking energy: -81.807 Base-Backbone interact. energy: -0.676 local terms energy: -80.576143 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 9.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -232.508057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.508057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.954840 (E_RNA) where: Base-Base interactions energy: -145.814 where: short stacking energy: -91.633 Base-Backbone interact. energy: -0.015 local terms energy: -90.125332 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 3.447 (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: 419 Temperature: 1.100000 Total energy: -238.827949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.827949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.490561 (E_RNA) where: Base-Base interactions energy: -167.662 where: short stacking energy: -78.654 Base-Backbone interact. energy: -0.474 local terms energy: -74.354274 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -216.926439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.926439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.753309 (E_RNA) where: Base-Base interactions energy: -125.599 where: short stacking energy: -78.458 Base-Backbone interact. energy: -0.002 local terms energy: -93.152095 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -137.098218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.098218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.488443 (E_RNA) where: Base-Base interactions energy: -71.742 where: short stacking energy: -51.590 Base-Backbone interact. energy: -0.154 local terms energy: -69.592835 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 4.390 (S_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: 419 Temperature: 1.250000 Total energy: -176.996582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.996582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.127406 (E_RNA) where: Base-Base interactions energy: -119.636 where: short stacking energy: -48.945 Base-Backbone interact. energy: -0.657 local terms energy: -66.834480 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: 10.131 (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: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -162.992934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.992934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.337710 (E_RNA) where: Base-Base interactions energy: -90.273 where: short stacking energy: -53.592 Base-Backbone interact. energy: 0.161 local terms energy: -75.225281 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -11.595 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: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -114.654601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.654601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.183734 (E_RNA) where: Base-Base interactions energy: -56.751 where: short stacking energy: -33.921 Base-Backbone interact. energy: -0.258 local terms energy: -61.174630 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -272.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.672884 (E_RNA) where: Base-Base interactions energy: -193.323 where: short stacking energy: -83.326 Base-Backbone interact. energy: -1.144 local terms energy: -86.205958 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -259.730804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.730804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.430681 (E_RNA) where: Base-Base interactions energy: -169.185 where: short stacking energy: -83.537 Base-Backbone interact. energy: -0.081 local terms energy: -92.165114 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -267.791163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.791163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.232726 (E_RNA) where: Base-Base interactions energy: -189.959 where: short stacking energy: -69.673 Base-Backbone interact. energy: -0.807 local terms energy: -85.467100 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 8.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -235.667139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.667139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.647399 (E_RNA) where: Base-Base interactions energy: -137.611 where: short stacking energy: -78.216 Base-Backbone interact. energy: -0.206 local terms energy: -99.830962 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -24.522 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -238.696368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.696368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.789057 (E_RNA) where: Base-Base interactions energy: -147.481 where: short stacking energy: -91.575 Base-Backbone interact. energy: -0.011 local terms energy: -93.297044 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -237.112602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.112602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.629343 (E_RNA) where: Base-Base interactions energy: -166.009 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.163 local terms energy: -75.457499 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 4.517 (S_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: 420 Temperature: 1.200000 Total energy: -212.541665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.541665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.232999 (E_RNA) where: Base-Base interactions energy: -133.499 where: short stacking energy: -61.358 Base-Backbone interact. energy: -0.115 local terms energy: -81.619311 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -17.238 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: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -116.867264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.867264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.268777 (E_RNA) where: Base-Base interactions energy: -46.473 where: short stacking energy: -33.327 Base-Backbone interact. energy: -0.972 local terms energy: -74.823834 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 5.402 (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: 420 Temperature: 1.300000 Total energy: -173.646297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.646297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.274326 (E_RNA) where: Base-Base interactions energy: -105.641 where: short stacking energy: -63.002 Base-Backbone interact. energy: -0.011 local terms energy: -70.621961 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -12.060 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: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -113.284895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.284895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.741432 (E_RNA) where: Base-Base interactions energy: -54.802 where: short stacking energy: -38.006 Base-Backbone interact. energy: 2.389 local terms energy: -63.328815 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -270.998878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.998878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.804464 (E_RNA) where: Base-Base interactions energy: -196.539 where: short stacking energy: -78.079 Base-Backbone interact. energy: -0.551 local terms energy: -82.714108 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 8.806 (S_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: 421 Temperature: 0.950000 Total energy: -280.473354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.473354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.296921 (E_RNA) where: Base-Base interactions energy: -190.181 where: short stacking energy: -83.894 Base-Backbone interact. energy: -1.252 local terms energy: -94.863673 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 5.824 (S_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: 421 Temperature: 1.000000 Total energy: -260.119130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.119130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.568659 (E_RNA) where: Base-Base interactions energy: -156.427 where: short stacking energy: -97.802 Base-Backbone interact. energy: 0.121 local terms energy: -105.262299 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -245.475331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.475331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.156539 (E_RNA) where: Base-Base interactions energy: -153.820 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.119 local terms energy: -93.217394 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -25.935 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -225.690980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.690980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.187492 (E_RNA) where: Base-Base interactions energy: -139.002 where: short stacking energy: -88.363 Base-Backbone interact. energy: 0.492 local terms energy: -87.677650 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -26.844 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: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -243.793497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.793497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.231503 (E_RNA) where: Base-Base interactions energy: -165.534 where: short stacking energy: -65.636 Base-Backbone interact. energy: 0.691 local terms energy: -84.388098 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 5.438 (S_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: 421 Temperature: 1.200000 Total energy: -205.107885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.107885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.983447 (E_RNA) where: Base-Base interactions energy: -137.594 where: short stacking energy: -77.226 Base-Backbone interact. energy: 0.098 local terms energy: -73.488004 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 5.876 (S_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: 421 Temperature: 1.250000 Total energy: -161.284027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.284027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.490062 (E_RNA) where: Base-Base interactions energy: -92.752 where: short stacking energy: -39.752 Base-Backbone interact. energy: -0.336 local terms energy: -74.402566 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 6.206 (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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -118.160697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.160697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.776136 (E_RNA) where: Base-Base interactions energy: -54.990 where: short stacking energy: -39.833 Base-Backbone interact. energy: -0.307 local terms energy: -66.478996 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -138.567564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.567564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.003337 (E_RNA) where: Base-Base interactions energy: -90.551 where: short stacking energy: -41.915 Base-Backbone interact. energy: -0.235 local terms energy: -49.217184 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -277.979987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.979987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.538473 (E_RNA) where: Base-Base interactions energy: -198.929 where: short stacking energy: -84.414 Base-Backbone interact. energy: -0.970 local terms energy: -84.640294 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -277.870614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.870614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.630707 (E_RNA) where: Base-Base interactions energy: -195.870 where: short stacking energy: -81.606 Base-Backbone interact. energy: -0.437 local terms energy: -90.322925 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 8.760 (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: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -258.545884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.545884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.223761 (E_RNA) where: Base-Base interactions energy: -165.513 where: short stacking energy: -88.507 Base-Backbone interact. energy: -0.853 local terms energy: -93.858415 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 1.678 (S_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: 422 Temperature: 1.050000 Total energy: -236.399291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.399291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.461922 (E_RNA) where: Base-Base interactions energy: -148.044 where: short stacking energy: -89.806 Base-Backbone interact. energy: -0.721 local terms energy: -88.697018 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -236.439050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.439050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.776549 (E_RNA) where: Base-Base interactions energy: -167.623 where: short stacking energy: -87.973 Base-Backbone interact. energy: -0.726 local terms energy: -71.427705 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 3.337 (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: 422 Temperature: 1.150000 Total energy: -205.620704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.620704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.834551 (E_RNA) where: Base-Base interactions energy: -121.454 where: short stacking energy: -76.751 Base-Backbone interact. energy: -0.012 local terms energy: -85.368491 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -185.264620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.264620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.688919 (E_RNA) where: Base-Base interactions energy: -106.582 where: short stacking energy: -58.553 Base-Backbone interact. energy: 0.176 local terms energy: -81.282077 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -11.413 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: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -130.561261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.561261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.594212 (E_RNA) where: Base-Base interactions energy: -59.321 where: short stacking energy: -51.439 Base-Backbone interact. energy: -0.472 local terms energy: -74.800981 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 4.033 (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: 422 Temperature: 1.300000 Total energy: -122.929278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.929278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.962139 (E_RNA) where: Base-Base interactions energy: -51.303 where: short stacking energy: -32.884 Base-Backbone interact. energy: -0.319 local terms energy: -73.340101 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -3.115 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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -107.442441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.442441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.166924 (E_RNA) where: Base-Base interactions energy: -53.446 where: short stacking energy: -33.297 Base-Backbone interact. energy: -0.580 local terms energy: -63.141446 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -277.313270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.313270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.889976 (E_RNA) where: Base-Base interactions energy: -192.575 where: short stacking energy: -92.917 Base-Backbone interact. energy: -0.016 local terms energy: -91.299498 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -269.898444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.898444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.579389 (E_RNA) where: Base-Base interactions energy: -186.468 where: short stacking energy: -79.179 Base-Backbone interact. energy: -0.642 local terms energy: -90.469219 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 7.681 (S_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: 423 Temperature: 1.000000 Total energy: -230.666393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.666393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.206336 (E_RNA) where: Base-Base interactions energy: -152.960 where: short stacking energy: -69.340 Base-Backbone interact. energy: -0.221 local terms energy: -79.025660 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -243.220815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.220815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.520186 (E_RNA) where: Base-Base interactions energy: -156.534 where: short stacking energy: -75.998 Base-Backbone interact. energy: -0.660 local terms energy: -89.325927 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -223.125448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.125448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.731249 (E_RNA) where: Base-Base interactions energy: -143.797 where: short stacking energy: -82.727 Base-Backbone interact. energy: -0.118 local terms energy: -82.816189 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 3.606 (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: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -224.045541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.045541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.182579 (E_RNA) where: Base-Base interactions energy: -135.425 where: short stacking energy: -82.486 Base-Backbone interact. energy: -0.197 local terms energy: -90.561060 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -185.474113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.474113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.386875 (E_RNA) where: Base-Base interactions energy: -108.889 where: short stacking energy: -61.977 Base-Backbone interact. energy: -0.151 local terms energy: -79.347176 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -133.849816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.849816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.596847 (E_RNA) where: Base-Base interactions energy: -72.601 where: short stacking energy: -49.058 Base-Backbone interact. energy: -1.129 local terms energy: -63.867343 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -10.770 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: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -114.457642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.457642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.882043 (E_RNA) where: Base-Base interactions energy: -76.122 where: short stacking energy: -47.035 Base-Backbone interact. energy: -0.243 local terms energy: -44.517496 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: 4.674 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -106.146842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.146842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.688981 (E_RNA) where: Base-Base interactions energy: -42.221 where: short stacking energy: -34.302 Base-Backbone interact. energy: -0.171 local terms energy: -66.296814 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 2.542 (S_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: 424 Temperature: 0.900000 Total energy: -270.578837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.578837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.868223 (E_RNA) where: Base-Base interactions energy: -189.840 where: short stacking energy: -74.673 Base-Backbone interact. energy: -0.920 local terms energy: -87.108451 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -11.960 Dist. restrs. and SS energy: 7.289 (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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -278.641360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.641360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.445388 (E_RNA) where: Base-Base interactions energy: -194.078 where: short stacking energy: -82.113 Base-Backbone interact. energy: -1.051 local terms energy: -90.316290 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 6.804 (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: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -239.888790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.888790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.997605 (E_RNA) where: Base-Base interactions energy: -164.563 where: short stacking energy: -68.853 Base-Backbone interact. energy: 2.804 local terms energy: -79.239390 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -16.600 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -235.532919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.532919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.966661 (E_RNA) where: Base-Base interactions energy: -156.548 where: short stacking energy: -67.361 Base-Backbone interact. energy: -0.721 local terms energy: -82.697383 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -221.269892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.269892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.429152 (E_RNA) where: Base-Base interactions energy: -144.776 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.180 local terms energy: -78.473166 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -14.973 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: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -218.936809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.936809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.038342 (E_RNA) where: Base-Base interactions energy: -132.018 where: short stacking energy: -74.093 Base-Backbone interact. energy: -0.192 local terms energy: -88.829122 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -17.624 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -184.064551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.064551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.577897 (E_RNA) where: Base-Base interactions energy: -107.882 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.232 local terms energy: -78.464117 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -116.430079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.430079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.698316 (E_RNA) where: Base-Base interactions energy: -52.684 where: short stacking energy: -34.228 Base-Backbone interact. energy: -0.529 local terms energy: -66.485848 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 3.268 (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: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -112.585516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.585516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.003139 (E_RNA) where: Base-Base interactions energy: -49.056 where: short stacking energy: -29.319 Base-Backbone interact. energy: 4.918 local terms energy: -71.865357 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -1.668 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -115.765020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.765020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.877529 (E_RNA) where: Base-Base interactions energy: -60.027 where: short stacking energy: -37.811 Base-Backbone interact. energy: -0.663 local terms energy: -59.187139 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: 1.601 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -260.843005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.843005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.675165 (E_RNA) where: Base-Base interactions energy: -182.142 where: short stacking energy: -71.709 Base-Backbone interact. energy: -0.188 local terms energy: -87.345625 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 8.832 (S_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: 425 Temperature: 0.950000 Total energy: -268.986782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.986782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.485372 (E_RNA) where: Base-Base interactions energy: -187.933 where: short stacking energy: -76.600 Base-Backbone interact. energy: 1.020 local terms energy: -88.571933 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -238.439719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.439719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.678014 (E_RNA) where: Base-Base interactions energy: -161.847 where: short stacking energy: -85.406 Base-Backbone interact. energy: -0.234 local terms energy: -77.597450 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -232.532597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.532597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.105901 (E_RNA) where: Base-Base interactions energy: -150.072 where: short stacking energy: -65.965 Base-Backbone interact. energy: -0.334 local terms energy: -84.699368 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -226.808835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.808835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.963631 (E_RNA) where: Base-Base interactions energy: -155.767 where: short stacking energy: -71.262 Base-Backbone interact. energy: -0.387 local terms energy: -74.809729 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -195.215687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.215687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.023427 (E_RNA) where: Base-Base interactions energy: -114.827 where: short stacking energy: -62.487 Base-Backbone interact. energy: -0.055 local terms energy: -84.141529 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 3.808 (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: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -214.466004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.466004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.739217 (E_RNA) where: Base-Base interactions energy: -120.833 where: short stacking energy: -71.115 Base-Backbone interact. energy: -0.019 local terms energy: -95.886759 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -25.708 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: 425 Temperature: 1.250000 Total energy: -136.028098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.028098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.604334 (E_RNA) where: Base-Base interactions energy: -72.777 where: short stacking energy: -37.790 Base-Backbone interact. energy: -0.789 local terms energy: -66.038404 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -124.927005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.927005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.224873 (E_RNA) where: Base-Base interactions energy: -64.798 where: short stacking energy: -35.745 Base-Backbone interact. energy: -0.127 local terms energy: -62.299769 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: 2.298 (S_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: 425 Temperature: 1.350000 Total energy: -102.933988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.933988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.359574 (E_RNA) where: Base-Base interactions energy: -55.338 where: short stacking energy: -29.362 Base-Backbone interact. energy: -0.213 local terms energy: -51.808893 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 4.426 (S_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: 426 Temperature: 0.900000 Total energy: -275.895448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.895448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.331295 (E_RNA) where: Base-Base interactions energy: -196.452 where: short stacking energy: -82.657 Base-Backbone interact. energy: -0.855 local terms energy: -85.024392 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -264.521521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.521521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.175774 (E_RNA) where: Base-Base interactions energy: -181.248 where: short stacking energy: -77.323 Base-Backbone interact. energy: -0.509 local terms energy: -88.418791 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 5.654 (S_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: 426 Temperature: 1.000000 Total energy: -250.171646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.171646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.192198 (E_RNA) where: Base-Base interactions energy: -168.134 where: short stacking energy: -81.610 Base-Backbone interact. energy: -0.162 local terms energy: -83.897077 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -244.222322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.222322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.410871 (E_RNA) where: Base-Base interactions energy: -157.019 where: short stacking energy: -66.945 Base-Backbone interact. energy: -1.758 local terms energy: -92.634159 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -13.982 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -235.142808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.142808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.622084 (E_RNA) where: Base-Base interactions energy: -153.419 where: short stacking energy: -67.591 Base-Backbone interact. energy: -1.374 local terms energy: -84.829757 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 4.479 (S_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: -185.128594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.128594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.896023 (E_RNA) where: Base-Base interactions energy: -115.718 where: short stacking energy: -63.006 Base-Backbone interact. energy: 1.317 local terms energy: -76.494881 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -211.759691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.759691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.832299 (E_RNA) where: Base-Base interactions energy: -134.742 where: short stacking energy: -67.577 Base-Backbone interact. energy: -0.079 local terms energy: -81.010939 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -120.410747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.410747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.914287 (E_RNA) where: Base-Base interactions energy: -65.661 where: short stacking energy: -55.171 Base-Backbone interact. energy: -0.235 local terms energy: -63.018461 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -127.742534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.742534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.418004 (E_RNA) where: Base-Base interactions energy: -69.215 where: short stacking energy: -55.170 Base-Backbone interact. energy: 0.501 local terms energy: -59.703991 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -4.637 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -100.830758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.830758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.395904 (E_RNA) where: Base-Base interactions energy: -41.892 where: short stacking energy: -29.379 Base-Backbone interact. energy: -1.024 local terms energy: -61.480553 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -3.123 Dist. restrs. and SS energy: 3.565 (S_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: 427 Temperature: 0.900000 Total energy: -281.689305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.689305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.771429 (E_RNA) where: Base-Base interactions energy: -191.689 where: short stacking energy: -85.696 Base-Backbone interact. energy: -0.406 local terms energy: -95.676003 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -258.610973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.610973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.763353 (E_RNA) where: Base-Base interactions energy: -175.899 where: short stacking energy: -77.466 Base-Backbone interact. energy: -0.898 local terms energy: -88.966878 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -270.695244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.695244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.189014 (E_RNA) where: Base-Base interactions energy: -179.951 where: short stacking energy: -92.487 Base-Backbone interact. energy: -0.086 local terms energy: -92.152558 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -21.930 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: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -258.814522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.814522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.339825 (E_RNA) where: Base-Base interactions energy: -177.075 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.515 local terms energy: -88.749597 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 7.525 (S_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: -250.259875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.259875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.734444 (E_RNA) where: Base-Base interactions energy: -181.983 where: short stacking energy: -79.963 Base-Backbone interact. energy: -0.835 local terms energy: -75.915687 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -3.561 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 8.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -190.859683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.859683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.206751 (E_RNA) where: Base-Base interactions energy: -121.295 where: short stacking energy: -60.250 Base-Backbone interact. energy: -0.022 local terms energy: -70.890029 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -15.544 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: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -184.498948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.498948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.291598 (E_RNA) where: Base-Base interactions energy: -119.187 where: short stacking energy: -54.690 Base-Backbone interact. energy: 1.209 local terms energy: -70.312854 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 3.793 (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: 427 Temperature: 1.250000 Total energy: -183.150978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.150978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.546972 (E_RNA) where: Base-Base interactions energy: -104.968 where: short stacking energy: -67.812 Base-Backbone interact. energy: -0.800 local terms energy: -78.779182 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 1.396 (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: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -126.280763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.280763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.105150 (E_RNA) where: Base-Base interactions energy: -65.780 where: short stacking energy: -49.088 Base-Backbone interact. energy: 1.237 local terms energy: -70.562383 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 8.824 (S_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: 427 Temperature: 1.350000 Total energy: -111.394448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.394448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.634719 (E_RNA) where: Base-Base interactions energy: -47.776 where: short stacking energy: -37.748 Base-Backbone interact. energy: 0.724 local terms energy: -67.582315 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -11.511 Dist. restrs. and SS energy: 3.240 (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: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -279.325876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.325876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.520381 (E_RNA) where: Base-Base interactions energy: -192.972 where: short stacking energy: -87.274 Base-Backbone interact. energy: -1.113 local terms energy: -89.435715 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -268.555888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.555888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.593083 (E_RNA) where: Base-Base interactions energy: -183.716 where: short stacking energy: -74.810 Base-Backbone interact. energy: -0.227 local terms energy: -92.650013 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 8.037 (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: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -254.900880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.900880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.036035 (E_RNA) where: Base-Base interactions energy: -176.039 where: short stacking energy: -81.082 Base-Backbone interact. energy: -0.314 local terms energy: -84.682217 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -245.145288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.145288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.766513 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -63.221 Base-Backbone interact. energy: 0.819 local terms energy: -90.873058 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -245.814257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.814257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.455045 (E_RNA) where: Base-Base interactions energy: -170.507 where: short stacking energy: -80.837 Base-Backbone interact. energy: -0.116 local terms energy: -86.831810 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 11.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -209.514077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.514077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.658596 (E_RNA) where: Base-Base interactions energy: -120.395 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.232 local terms energy: -92.031608 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -19.971 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: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -183.959227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.959227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.944164 (E_RNA) where: Base-Base interactions energy: -114.340 where: short stacking energy: -54.476 Base-Backbone interact. energy: -0.809 local terms energy: -74.794701 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -10.194 Dist. restrs. and SS energy: 5.985 (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: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -175.568304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.568304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.377374 (E_RNA) where: Base-Base interactions energy: -107.976 where: short stacking energy: -57.161 Base-Backbone interact. energy: -0.308 local terms energy: -73.093564 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -9.162 Dist. restrs. and SS energy: 5.809 (S_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: 428 Temperature: 1.300000 Total energy: -102.566305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.566305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.997133 (E_RNA) where: Base-Base interactions energy: -53.707 where: short stacking energy: -38.722 Base-Backbone interact. energy: -0.831 local terms energy: -51.459426 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -1.229 Dist. restrs. and SS energy: 3.431 (S_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: 428 Temperature: 1.350000 Total energy: -129.857073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.857073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.583398 (E_RNA) where: Base-Base interactions energy: -51.109 where: short stacking energy: -48.390 Base-Backbone interact. energy: -0.875 local terms energy: -80.599248 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 2.726 (S_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: 429 Temperature: 0.900000 Total energy: -274.530948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.530948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.219245 (E_RNA) where: Base-Base interactions energy: -195.549 where: short stacking energy: -73.201 Base-Backbone interact. energy: 0.635 local terms energy: -85.304974 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 5.688 (S_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: 429 Temperature: 0.950000 Total energy: -280.852721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.852721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.918118 (E_RNA) where: Base-Base interactions energy: -202.205 where: short stacking energy: -83.018 Base-Backbone interact. energy: 0.182 local terms energy: -85.895163 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -242.939005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.939005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.320639 (E_RNA) where: Base-Base interactions energy: -171.015 where: short stacking energy: -66.320 Base-Backbone interact. energy: -1.388 local terms energy: -75.917665 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -254.323692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.323692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.876469 (E_RNA) where: Base-Base interactions energy: -171.766 where: short stacking energy: -73.768 Base-Backbone interact. energy: -0.849 local terms energy: -87.261694 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -233.303002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.303002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.245036 (E_RNA) where: Base-Base interactions energy: -151.680 where: short stacking energy: -71.298 Base-Backbone interact. energy: -0.229 local terms energy: -82.336297 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -180.798637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.798637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.752816 (E_RNA) where: Base-Base interactions energy: -105.918 where: short stacking energy: -50.529 Base-Backbone interact. energy: -0.263 local terms energy: -80.571910 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 5.954 (S_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: -198.697511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.697511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.727302 (E_RNA) where: Base-Base interactions energy: -125.662 where: short stacking energy: -67.804 Base-Backbone interact. energy: 0.424 local terms energy: -79.489148 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 6.030 (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: 429 Temperature: 1.250000 Total energy: -194.553188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.553188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.386167 (E_RNA) where: Base-Base interactions energy: -114.583 where: short stacking energy: -68.095 Base-Backbone interact. energy: -0.631 local terms energy: -83.172039 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 3.833 (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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -106.831161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.831161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.388744 (E_RNA) where: Base-Base interactions energy: -52.428 where: short stacking energy: -29.250 Base-Backbone interact. energy: 2.065 local terms energy: -64.025932 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -144.344790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.344790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.607487 (E_RNA) where: Base-Base interactions energy: -96.405 where: short stacking energy: -45.037 Base-Backbone interact. energy: -0.092 local terms energy: -52.110337 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -9.205 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -1.835 Dist. restrs. and SS energy: 4.263 (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: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -283.681826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.681826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.055493 (E_RNA) where: Base-Base interactions energy: -205.650 where: short stacking energy: -79.007 Base-Backbone interact. energy: -1.220 local terms energy: -82.185011 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -276.796704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.796704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.978793 (E_RNA) where: Base-Base interactions energy: -191.334 where: short stacking energy: -84.273 Base-Backbone interact. energy: -0.065 local terms energy: -94.579648 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -251.571954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.571954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.441447 (E_RNA) where: Base-Base interactions energy: -187.059 where: short stacking energy: -67.881 Base-Backbone interact. energy: 0.058 local terms energy: -70.440621 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -243.179728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.179728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.722944 (E_RNA) where: Base-Base interactions energy: -167.674 where: short stacking energy: -81.213 Base-Backbone interact. energy: 0.484 local terms energy: -81.533867 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -203.341534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.341534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.191545 (E_RNA) where: Base-Base interactions energy: -128.231 where: short stacking energy: -54.271 Base-Backbone interact. energy: -0.407 local terms energy: -75.554011 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -193.205873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.205873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.932101 (E_RNA) where: Base-Base interactions energy: -127.547 where: short stacking energy: -52.962 Base-Backbone interact. energy: 0.388 local terms energy: -69.773213 where: bonds (distance) C4'-P energy: -9.312 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 3.726 (S_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: 430 Temperature: 1.200000 Total energy: -191.905395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.905395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.018827 (E_RNA) where: Base-Base interactions energy: -111.899 where: short stacking energy: -71.727 Base-Backbone interact. energy: -0.493 local terms energy: -82.627580 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -170.667756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.667756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.923811 (E_RNA) where: Base-Base interactions energy: -113.887 where: short stacking energy: -61.658 Base-Backbone interact. energy: -0.216 local terms energy: -58.821292 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -8.828 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -7.631 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: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -155.070861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.070861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.640522 (E_RNA) where: Base-Base interactions energy: -95.640 where: short stacking energy: -43.700 Base-Backbone interact. energy: -0.392 local terms energy: -60.608703 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -4.375 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: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -114.980935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.980935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.087604 (E_RNA) where: Base-Base interactions energy: -60.055 where: short stacking energy: -33.461 Base-Backbone interact. energy: -0.307 local terms energy: -62.725777 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -280.663058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.663058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.938766 (E_RNA) where: Base-Base interactions energy: -211.569 where: short stacking energy: -82.013 Base-Backbone interact. energy: 1.141 local terms energy: -75.510800 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -261.077549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.077549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.048583 (E_RNA) where: Base-Base interactions energy: -182.814 where: short stacking energy: -72.897 Base-Backbone interact. energy: -0.390 local terms energy: -83.845307 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 5.971 (S_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: 431 Temperature: 1.000000 Total energy: -245.502894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.502894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.097911 (E_RNA) where: Base-Base interactions energy: -167.209 where: short stacking energy: -69.088 Base-Backbone interact. energy: -0.456 local terms energy: -84.432914 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -19.091 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -229.690022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.690022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.193225 (E_RNA) where: Base-Base interactions energy: -138.269 where: short stacking energy: -84.159 Base-Backbone interact. energy: -0.096 local terms energy: -94.828961 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 3.503 (S_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: 431 Temperature: 1.100000 Total energy: -241.919894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.919894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.037970 (E_RNA) where: Base-Base interactions energy: -156.960 where: short stacking energy: -71.455 Base-Backbone interact. energy: -0.347 local terms energy: -91.730991 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 7.118 (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: 431 Temperature: 1.150000 Total energy: -199.527358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.527358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.418652 (E_RNA) where: Base-Base interactions energy: -128.083 where: short stacking energy: -67.462 Base-Backbone interact. energy: -0.507 local terms energy: -74.829569 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. 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: -178.544434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.544434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.652597 (E_RNA) where: Base-Base interactions energy: -104.300 where: short stacking energy: -50.455 Base-Backbone interact. energy: -0.373 local terms energy: -78.979959 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -179.131791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.131791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.854912 (E_RNA) where: Base-Base interactions energy: -108.548 where: short stacking energy: -59.875 Base-Backbone interact. energy: -0.085 local terms energy: -78.221367 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -149.816695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.816695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.533744 (E_RNA) where: Base-Base interactions energy: -98.061 where: short stacking energy: -51.939 Base-Backbone interact. energy: -0.323 local terms energy: -56.149489 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 4.717 (S_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: 431 Temperature: 1.350000 Total energy: -116.074222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.074222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.400226 (E_RNA) where: Base-Base interactions energy: -51.233 where: short stacking energy: -46.560 Base-Backbone interact. energy: -0.006 local terms energy: -69.160888 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: 4.326 (S_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: 432 Temperature: 0.900000 Total energy: -276.848298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.848298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.014895 (E_RNA) where: Base-Base interactions energy: -200.697 where: short stacking energy: -83.050 Base-Backbone interact. energy: 0.263 local terms energy: -80.581697 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -262.251674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.251674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.064776 (E_RNA) where: Base-Base interactions energy: -184.648 where: short stacking energy: -76.981 Base-Backbone interact. energy: -0.683 local terms energy: -82.734153 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 5.813 (S_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: 432 Temperature: 1.000000 Total energy: -257.432353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.432353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.332053 (E_RNA) where: Base-Base interactions energy: -168.794 where: short stacking energy: -79.722 Base-Backbone interact. energy: -0.564 local terms energy: -93.973977 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -224.074581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.074581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.125540 (E_RNA) where: Base-Base interactions energy: -128.159 where: short stacking energy: -72.698 Base-Backbone interact. energy: -0.168 local terms energy: -96.797973 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -249.285329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.285329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.244953 (E_RNA) where: Base-Base interactions energy: -167.651 where: short stacking energy: -73.270 Base-Backbone interact. energy: -0.390 local terms energy: -88.203913 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 6.960 (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: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -189.195266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.195266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.271929 (E_RNA) where: Base-Base interactions energy: -115.279 where: short stacking energy: -62.764 Base-Backbone interact. energy: -0.363 local terms energy: -79.629326 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -199.408597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.408597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.700656 (E_RNA) where: Base-Base interactions energy: -135.509 where: short stacking energy: -68.674 Base-Backbone interact. energy: -0.134 local terms energy: -68.057151 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -10.869 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: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -200.503183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.503183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.862488 (E_RNA) where: Base-Base interactions energy: -134.843 where: short stacking energy: -61.480 Base-Backbone interact. energy: 3.332 local terms energy: -70.351256 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -13.344 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -118.292504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.292504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.095630 (E_RNA) where: Base-Base interactions energy: -65.261 where: short stacking energy: -28.908 Base-Backbone interact. energy: 2.506 local terms energy: -60.340467 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: 4.348 Dist. restrs. and SS energy: 4.803 (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: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -111.143804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.143804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.413011 (E_RNA) where: Base-Base interactions energy: -54.300 where: short stacking energy: -39.232 Base-Backbone interact. energy: -0.416 local terms energy: -58.696215 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -269.044490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.044490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.293550 (E_RNA) where: Base-Base interactions energy: -191.690 where: short stacking energy: -76.099 Base-Backbone interact. energy: -0.728 local terms energy: -80.875125 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -11.412 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -268.614703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.614703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.016227 (E_RNA) where: Base-Base interactions energy: -180.941 where: short stacking energy: -89.902 Base-Backbone interact. energy: -0.700 local terms energy: -93.374807 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -260.253540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.253540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.877829 (E_RNA) where: Base-Base interactions energy: -179.079 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.490 local terms energy: -87.308514 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -245.224397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.224397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.121898 (E_RNA) where: Base-Base interactions energy: -172.456 where: short stacking energy: -71.719 Base-Backbone interact. energy: -0.228 local terms energy: -79.437821 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 6.898 (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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -227.359128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.359128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.247584 (E_RNA) where: Base-Base interactions energy: -130.878 where: short stacking energy: -78.482 Base-Backbone interact. energy: -0.030 local terms energy: -97.339268 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -199.691875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.691875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.249741 (E_RNA) where: Base-Base interactions energy: -129.704 where: short stacking energy: -78.197 Base-Backbone interact. energy: -0.072 local terms energy: -73.473926 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 3.558 (S_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: -189.394592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.394592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.454937 (E_RNA) where: Base-Base interactions energy: -113.668 where: short stacking energy: -55.089 Base-Backbone interact. energy: -0.139 local terms energy: -77.647583 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -142.253153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.253153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.391873 (E_RNA) where: Base-Base interactions energy: -88.061 where: short stacking energy: -53.991 Base-Backbone interact. energy: 1.874 local terms energy: -65.204852 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 9.139 (S_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: 433 Temperature: 1.300000 Total energy: -156.619971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.619971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.645858 (E_RNA) where: Base-Base interactions energy: -90.111 where: short stacking energy: -56.024 Base-Backbone interact. energy: -0.315 local terms energy: -68.219521 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -101.006485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.006485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.524127 (E_RNA) where: Base-Base interactions energy: -47.434 where: short stacking energy: -31.185 Base-Backbone interact. energy: -0.360 local terms energy: -54.730130 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -7.434 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: 6.019 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: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -276.163400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.163400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.255292 (E_RNA) where: Base-Base interactions energy: -193.339 where: short stacking energy: -74.634 Base-Backbone interact. energy: 0.141 local terms energy: -87.057991 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -13.024 Dist. restrs. and SS energy: 4.092 (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: 434 Temperature: 0.950000 Total energy: -274.003654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.003654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.290831 (E_RNA) where: Base-Base interactions energy: -185.612 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.129 local terms energy: -94.549713 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 6.287 (S_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: 434 Temperature: 1.000000 Total energy: -260.757608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.757608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.517583 (E_RNA) where: Base-Base interactions energy: -184.339 where: short stacking energy: -79.016 Base-Backbone interact. energy: -1.532 local terms energy: -82.646454 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 7.760 (S_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: 434 Temperature: 1.050000 Total energy: -264.415580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.415580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.746633 (E_RNA) where: Base-Base interactions energy: -178.511 where: short stacking energy: -77.655 Base-Backbone interact. energy: -0.362 local terms energy: -92.873677 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -216.288850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.288850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.919608 (E_RNA) where: Base-Base interactions energy: -132.512 where: short stacking energy: -81.601 Base-Backbone interact. energy: -0.045 local terms energy: -85.363562 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -195.799317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.799317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.135060 (E_RNA) where: Base-Base interactions energy: -110.051 where: short stacking energy: -52.643 Base-Backbone interact. energy: -0.079 local terms energy: -90.005819 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 4.336 (S_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: 434 Temperature: 1.200000 Total energy: -180.364170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.364170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.158163 (E_RNA) where: Base-Base interactions energy: -107.038 where: short stacking energy: -63.850 Base-Backbone interact. energy: 0.314 local terms energy: -77.434030 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 3.794 (S_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: 434 Temperature: 1.250000 Total energy: -134.817478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.817478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.389965 (E_RNA) where: Base-Base interactions energy: -78.266 where: short stacking energy: -40.406 Base-Backbone interact. energy: -1.142 local terms energy: -59.981978 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -9.933 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 4.572 (S_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: 434 Temperature: 1.300000 Total energy: -128.588149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.588149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.317346 (E_RNA) where: Base-Base interactions energy: -73.267 where: short stacking energy: -46.547 Base-Backbone interact. energy: -0.342 local terms energy: -59.708109 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 4.729 (S_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: 434 Temperature: 1.350000 Total energy: -117.800841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.800841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.273410 (E_RNA) where: Base-Base interactions energy: -62.138 where: short stacking energy: -50.986 Base-Backbone interact. energy: -0.811 local terms energy: -59.323872 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 4.473 (S_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: 435 Temperature: 0.900000 Total energy: -269.621609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.621609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.557597 (E_RNA) where: Base-Base interactions energy: -196.449 where: short stacking energy: -76.548 Base-Backbone interact. energy: -0.357 local terms energy: -77.752084 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -266.430562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.430562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.682199 (E_RNA) where: Base-Base interactions energy: -186.435 where: short stacking energy: -81.474 Base-Backbone interact. energy: -0.744 local terms energy: -85.502569 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -250.344196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.344196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.512575 (E_RNA) where: Base-Base interactions energy: -169.006 where: short stacking energy: -79.223 Base-Backbone interact. energy: -0.427 local terms energy: -88.079543 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -260.246478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.246478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.301186 (E_RNA) where: Base-Base interactions energy: -187.874 where: short stacking energy: -80.009 Base-Backbone interact. energy: 0.177 local terms energy: -79.604086 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -233.371226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.371226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.436526 (E_RNA) where: Base-Base interactions energy: -146.308 where: short stacking energy: -91.497 Base-Backbone interact. energy: -0.098 local terms energy: -88.029862 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -191.901979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.901979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.281278 (E_RNA) where: Base-Base interactions energy: -112.870 where: short stacking energy: -52.138 Base-Backbone interact. energy: -0.847 local terms energy: -80.564593 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -13.995 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: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -187.938727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.938727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.629487 (E_RNA) where: Base-Base interactions energy: -114.339 where: short stacking energy: -67.865 Base-Backbone interact. energy: -0.086 local terms energy: -79.204501 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 5.691 (S_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: 435 Temperature: 1.250000 Total energy: -134.538237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.538237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.095889 (E_RNA) where: Base-Base interactions energy: -83.701 where: short stacking energy: -56.466 Base-Backbone interact. energy: -0.432 local terms energy: -53.963289 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -1.222 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 3.558 (S_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: 435 Temperature: 1.300000 Total energy: -114.104201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.104201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.389334 (E_RNA) where: Base-Base interactions energy: -43.486 where: short stacking energy: -31.795 Base-Backbone interact. energy: -0.210 local terms energy: -71.692726 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -111.312317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.312317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.461736 (E_RNA) where: Base-Base interactions energy: -60.681 where: short stacking energy: -43.914 Base-Backbone interact. energy: 0.829 local terms energy: -58.610223 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 7.149 (S_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: 436 Temperature: 0.900000 Total energy: -269.583221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.583221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.845768 (E_RNA) where: Base-Base interactions energy: -194.584 where: short stacking energy: -74.401 Base-Backbone interact. energy: -0.098 local terms energy: -79.164136 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -271.680077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.680077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.372376 (E_RNA) where: Base-Base interactions energy: -189.047 where: short stacking energy: -85.021 Base-Backbone interact. energy: -1.276 local terms energy: -89.048973 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -258.586617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.586617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.893329 (E_RNA) where: Base-Base interactions energy: -173.713 where: short stacking energy: -89.814 Base-Backbone interact. energy: -0.890 local terms energy: -90.290489 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 6.307 (S_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: 436 Temperature: 1.050000 Total energy: -253.727308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.727308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.530465 (E_RNA) where: Base-Base interactions energy: -174.217 where: short stacking energy: -72.823 Base-Backbone interact. energy: -1.695 local terms energy: -85.618959 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -237.507070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.507070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.143027 (E_RNA) where: Base-Base interactions energy: -145.947 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.081 local terms energy: -94.115773 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 2.636 (S_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: 436 Temperature: 1.150000 Total energy: -188.089743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.089743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.502401 (E_RNA) where: Base-Base interactions energy: -106.424 where: short stacking energy: -58.471 Base-Backbone interact. energy: 0.047 local terms energy: -85.125199 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -180.066680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.066680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.954497 (E_RNA) where: Base-Base interactions energy: -112.360 where: short stacking energy: -58.567 Base-Backbone interact. energy: 1.252 local terms energy: -75.846503 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 6.888 (S_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: 436 Temperature: 1.250000 Total energy: -140.114439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.114439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.769643 (E_RNA) where: Base-Base interactions energy: -67.220 where: short stacking energy: -51.954 Base-Backbone interact. energy: -0.303 local terms energy: -78.246690 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -109.479400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.479400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.755523 (E_RNA) where: Base-Base interactions energy: -54.236 where: short stacking energy: -35.458 Base-Backbone interact. energy: -0.066 local terms energy: -57.453737 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -1.987 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -114.757621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.757621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.505116 (E_RNA) where: Base-Base interactions energy: -54.892 where: short stacking energy: -41.710 Base-Backbone interact. energy: 0.140 local terms energy: -64.753656 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 4.747 (S_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: 437 Temperature: 0.900000 Total energy: -273.142460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.142460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.579377 (E_RNA) where: Base-Base interactions energy: -197.337 where: short stacking energy: -67.495 Base-Backbone interact. energy: 1.246 local terms energy: -81.488776 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -253.462375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.462375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.066383 (E_RNA) where: Base-Base interactions energy: -173.522 where: short stacking energy: -75.236 Base-Backbone interact. energy: -1.183 local terms energy: -81.360779 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -261.470398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.470398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.469477 (E_RNA) where: Base-Base interactions energy: -185.558 where: short stacking energy: -83.740 Base-Backbone interact. energy: -0.274 local terms energy: -81.637052 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -248.428403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.428403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.283410 (E_RNA) where: Base-Base interactions energy: -158.309 where: short stacking energy: -80.483 Base-Backbone interact. energy: -0.049 local terms energy: -95.925351 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 5.855 (S_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: 437 Temperature: 1.100000 Total energy: -242.456753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.456753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.945315 (E_RNA) where: Base-Base interactions energy: -168.727 where: short stacking energy: -75.891 Base-Backbone interact. energy: -0.498 local terms energy: -79.720043 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -205.722299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.722299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.409566 (E_RNA) where: Base-Base interactions energy: -135.675 where: short stacking energy: -84.162 Base-Backbone interact. energy: -0.117 local terms energy: -74.617875 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -193.193313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.193313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.277517 (E_RNA) where: Base-Base interactions energy: -116.524 where: short stacking energy: -59.189 Base-Backbone interact. energy: -0.886 local terms energy: -79.867496 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 4.084 (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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -133.523303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.523303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.026764 (E_RNA) where: Base-Base interactions energy: -68.257 where: short stacking energy: -51.422 Base-Backbone interact. energy: -0.558 local terms energy: -70.211869 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 5.503 (S_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: 437 Temperature: 1.300000 Total energy: -124.096394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.096394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.371667 (E_RNA) where: Base-Base interactions energy: -53.898 where: short stacking energy: -32.412 Base-Backbone interact. energy: -1.043 local terms energy: -72.430423 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 3.275 (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: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -93.253190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.253190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.749827 (E_RNA) where: Base-Base interactions energy: -45.471 where: short stacking energy: -15.891 Base-Backbone interact. energy: -0.631 local terms energy: -51.647572 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: 6.183 Dist. restrs. and SS energy: 4.497 (S_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: 438 Temperature: 0.900000 Total energy: -276.576690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.576690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.086138 (E_RNA) where: Base-Base interactions energy: -203.432 where: short stacking energy: -80.568 Base-Backbone interact. energy: -0.075 local terms energy: -78.578962 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -275.115146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.115146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.488996 (E_RNA) where: Base-Base interactions energy: -180.918 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.874 local terms energy: -97.696620 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 4.374 (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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -258.902092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.902092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.038178 (E_RNA) where: Base-Base interactions energy: -173.290 where: short stacking energy: -88.865 Base-Backbone interact. energy: -2.150 local terms energy: -88.597428 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 5.136 (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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -251.092923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.092923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.348648 (E_RNA) where: Base-Base interactions energy: -175.201 where: short stacking energy: -76.298 Base-Backbone interact. energy: -0.342 local terms energy: -82.805985 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 7.256 (S_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: 438 Temperature: 1.100000 Total energy: -236.908817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.908817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.613474 (E_RNA) where: Base-Base interactions energy: -155.544 where: short stacking energy: -77.238 Base-Backbone interact. energy: -0.912 local terms energy: -84.157589 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 3.705 (S_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: 438 Temperature: 1.150000 Total energy: -206.376486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.376486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.404804 (E_RNA) where: Base-Base interactions energy: -140.232 where: short stacking energy: -66.951 Base-Backbone interact. energy: -0.244 local terms energy: -75.929260 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 10.028 (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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -191.163003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.163003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.127424 (E_RNA) where: Base-Base interactions energy: -124.279 where: short stacking energy: -59.368 Base-Backbone interact. energy: -0.322 local terms energy: -69.525968 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -123.375146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.375146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.087552 (E_RNA) where: Base-Base interactions energy: -59.697 where: short stacking energy: -29.937 Base-Backbone interact. energy: -0.510 local terms energy: -65.880772 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: 3.911 Dist. restrs. and SS energy: 2.712 (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: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -114.743989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.743989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.739843 (E_RNA) where: Base-Base interactions energy: -49.149 where: short stacking energy: -36.823 Base-Backbone interact. energy: -0.384 local terms energy: -69.207794 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -120.328580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.328580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.789487 (E_RNA) where: Base-Base interactions energy: -58.572 where: short stacking energy: -41.681 Base-Backbone interact. energy: 0.512 local terms energy: -65.729951 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 3.461 (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: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -280.014920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.014920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.497222 (E_RNA) where: Base-Base interactions energy: -195.796 where: short stacking energy: -71.312 Base-Backbone interact. energy: -0.390 local terms energy: -88.310981 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -255.475160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.475160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.948391 (E_RNA) where: Base-Base interactions energy: -166.358 where: short stacking energy: -86.674 Base-Backbone interact. energy: -1.151 local terms energy: -93.439806 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -263.441113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.441113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.514818 (E_RNA) where: Base-Base interactions energy: -173.160 where: short stacking energy: -85.679 Base-Backbone interact. energy: -0.405 local terms energy: -92.949994 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 3.074 (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: 439 Temperature: 1.050000 Total energy: -260.223604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.223604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.048044 (E_RNA) where: Base-Base interactions energy: -188.183 where: short stacking energy: -89.508 Base-Backbone interact. energy: 0.659 local terms energy: -79.523466 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 6.824 (S_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: 439 Temperature: 1.100000 Total energy: -229.938790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.938790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.376538 (E_RNA) where: Base-Base interactions energy: -164.209 where: short stacking energy: -74.923 Base-Backbone interact. energy: -0.473 local terms energy: -69.694511 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 4.438 (S_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: 439 Temperature: 1.150000 Total energy: -204.372931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.372931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.148638 (E_RNA) where: Base-Base interactions energy: -130.593 where: short stacking energy: -60.907 Base-Backbone interact. energy: -1.710 local terms energy: -78.845749 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -14.521 Dist. restrs. and SS energy: 6.776 (S_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: 439 Temperature: 1.200000 Total energy: -169.092301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.092301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.426773 (E_RNA) where: Base-Base interactions energy: -106.987 where: short stacking energy: -51.722 Base-Backbone interact. energy: 0.685 local terms energy: -67.123888 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 4.334 (S_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: 439 Temperature: 1.250000 Total energy: -123.228666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.228666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.923483 (E_RNA) where: Base-Base interactions energy: -63.601 where: short stacking energy: -50.917 Base-Backbone interact. energy: -0.367 local terms energy: -65.955242 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 6.695 (S_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: 439 Temperature: 1.300000 Total energy: -124.738503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.738503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.719054 (E_RNA) where: Base-Base interactions energy: -58.826 where: short stacking energy: -27.537 Base-Backbone interact. energy: -0.943 local terms energy: -67.949957 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -129.316300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.316300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.663580 (E_RNA) where: Base-Base interactions energy: -75.479 where: short stacking energy: -35.840 Base-Backbone interact. energy: -0.269 local terms energy: -60.915473 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: 1.322 Dist. restrs. and SS energy: 7.347 (S_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: 440 Temperature: 0.900000 Total energy: -272.053322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.053322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.139686 (E_RNA) where: Base-Base interactions energy: -178.531 where: short stacking energy: -89.029 Base-Backbone interact. energy: -0.145 local terms energy: -97.463458 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 4.086 (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: 440 Temperature: 0.950000 Total energy: -281.309991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.309991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.740015 (E_RNA) where: Base-Base interactions energy: -201.394 where: short stacking energy: -80.651 Base-Backbone interact. energy: -0.033 local terms energy: -85.312530 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -11.367 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -254.887510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.887510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.552099 (E_RNA) where: Base-Base interactions energy: -180.498 where: short stacking energy: -78.291 Base-Backbone interact. energy: -0.073 local terms energy: -80.980673 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -258.509324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.509324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.164471 (E_RNA) where: Base-Base interactions energy: -183.896 where: short stacking energy: -74.778 Base-Backbone interact. energy: -1.269 local terms energy: -80.999860 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 7.655 (S_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: 440 Temperature: 1.100000 Total energy: -238.872981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.872981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.077702 (E_RNA) where: Base-Base interactions energy: -159.719 where: short stacking energy: -63.688 Base-Backbone interact. energy: -1.139 local terms energy: -85.220142 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 7.205 (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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -198.535099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.535099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.637748 (E_RNA) where: Base-Base interactions energy: -123.025 where: short stacking energy: -66.787 Base-Backbone interact. energy: -0.139 local terms energy: -78.473776 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: 3.103 (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: 440 Temperature: 1.200000 Total energy: -201.207555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.207555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.645262 (E_RNA) where: Base-Base interactions energy: -123.858 where: short stacking energy: -71.321 Base-Backbone interact. energy: -0.236 local terms energy: -81.551429 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 4.438 (S_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: 440 Temperature: 1.250000 Total energy: -112.559870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.559870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.475772 (E_RNA) where: Base-Base interactions energy: -60.399 where: short stacking energy: -39.286 Base-Backbone interact. energy: -0.296 local terms energy: -53.780875 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -1.611 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: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -100.175693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.175693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.138275 (E_RNA) where: Base-Base interactions energy: -43.697 where: short stacking energy: -28.425 Base-Backbone interact. energy: 0.264 local terms energy: -59.705046 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: 2.505 Dist. restrs. and SS energy: 2.963 (S_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: 440 Temperature: 1.350000 Total energy: -110.707255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.707255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.478042 (E_RNA) where: Base-Base interactions energy: -60.576 where: short stacking energy: -25.323 Base-Backbone interact. energy: 2.693 local terms energy: -59.595078 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: 0.813 Dist. restrs. and SS energy: 6.771 (S_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: 441 Temperature: 0.900000 Total energy: -265.323523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.323523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.384167 (E_RNA) where: Base-Base interactions energy: -175.143 where: short stacking energy: -88.875 Base-Backbone interact. energy: 1.517 local terms energy: -96.758927 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 5.061 (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: 441 Temperature: 0.950000 Total energy: -272.306710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.306710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.971967 (E_RNA) where: Base-Base interactions energy: -191.234 where: short stacking energy: -71.018 Base-Backbone interact. energy: -1.941 local terms energy: -85.797019 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -258.102918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.102918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.355182 (E_RNA) where: Base-Base interactions energy: -177.298 where: short stacking energy: -78.992 Base-Backbone interact. energy: -1.158 local terms energy: -87.900037 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -248.677882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.677882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.261468 (E_RNA) where: Base-Base interactions energy: -162.696 where: short stacking energy: -70.282 Base-Backbone interact. energy: -0.405 local terms energy: -93.159746 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 7.584 (S_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: 441 Temperature: 1.100000 Total energy: -232.546850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.546850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.475917 (E_RNA) where: Base-Base interactions energy: -156.272 where: short stacking energy: -78.072 Base-Backbone interact. energy: 0.095 local terms energy: -83.298827 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -178.812230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.812230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.499932 (E_RNA) where: Base-Base interactions energy: -100.489 where: short stacking energy: -56.105 Base-Backbone interact. energy: -0.659 local terms energy: -79.352191 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -191.708926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.708926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.818498 (E_RNA) where: Base-Base interactions energy: -114.192 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.393 local terms energy: -80.233172 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -13.255 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: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -145.732126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.732126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.370852 (E_RNA) where: Base-Base interactions energy: -91.361 where: short stacking energy: -40.157 Base-Backbone interact. energy: 0.583 local terms energy: -57.592450 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -0.712 Dist. restrs. and SS energy: 2.639 (S_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: 441 Temperature: 1.300000 Total energy: -113.774335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.774335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.731819 (E_RNA) where: Base-Base interactions energy: -50.880 where: short stacking energy: -39.563 Base-Backbone interact. energy: -0.169 local terms energy: -66.682897 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -9.196 Dist. restrs. and SS energy: 3.957 (S_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: 441 Temperature: 1.350000 Total energy: -102.627865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.627865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.608477 (E_RNA) where: Base-Base interactions energy: -51.348 where: short stacking energy: -34.364 Base-Backbone interact. energy: -0.454 local terms energy: -55.806475 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: 4.981 (S_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: 442 Temperature: 0.900000 Total energy: -281.303295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.303295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.708862 (E_RNA) where: Base-Base interactions energy: -197.494 where: short stacking energy: -75.472 Base-Backbone interact. energy: -1.097 local terms energy: -89.118429 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 6.406 (S_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: 442 Temperature: 0.950000 Total energy: -274.279316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.279316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.359100 (E_RNA) where: Base-Base interactions energy: -186.671 where: short stacking energy: -81.403 Base-Backbone interact. energy: -0.650 local terms energy: -93.038014 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 6.080 (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: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -264.775891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.775891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.466421 (E_RNA) where: Base-Base interactions energy: -193.562 where: short stacking energy: -79.634 Base-Backbone interact. energy: -1.067 local terms energy: -75.837422 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -248.628173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.628173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.200859 (E_RNA) where: Base-Base interactions energy: -166.112 where: short stacking energy: -70.895 Base-Backbone interact. energy: -1.294 local terms energy: -87.795456 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -195.072384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.072384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.288471 (E_RNA) where: Base-Base interactions energy: -121.200 where: short stacking energy: -67.072 Base-Backbone interact. energy: -0.017 local terms energy: -76.071166 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -18.998 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: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -224.972682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.972682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.048343 (E_RNA) where: Base-Base interactions energy: -159.980 where: short stacking energy: -64.724 Base-Backbone interact. energy: -0.394 local terms energy: -71.674113 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -13.343 Dist. restrs. and SS energy: 7.076 (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: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -110.713736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.713736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.946023 (E_RNA) where: Base-Base interactions energy: -55.870 where: short stacking energy: -35.918 Base-Backbone interact. energy: 0.414 local terms energy: -58.489936 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -181.115162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.115162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.345432 (E_RNA) where: Base-Base interactions energy: -119.855 where: short stacking energy: -66.664 Base-Backbone interact. energy: -0.003 local terms energy: -63.487330 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -1.513 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -109.255996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.255996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.389033 (E_RNA) where: Base-Base interactions energy: -57.009 where: short stacking energy: -35.829 Base-Backbone interact. energy: -0.749 local terms energy: -53.630818 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -1.710 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: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -112.242913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.242913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.236497 (E_RNA) where: Base-Base interactions energy: -61.079 where: short stacking energy: -44.531 Base-Backbone interact. energy: -0.050 local terms energy: -55.107670 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -2.173 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -279.006109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.006109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.905122 (E_RNA) where: Base-Base interactions energy: -204.853 where: short stacking energy: -77.744 Base-Backbone interact. energy: 0.478 local terms energy: -80.530174 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 5.899 (S_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: 443 Temperature: 0.950000 Total energy: -285.593108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.593108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.865891 (E_RNA) where: Base-Base interactions energy: -195.111 where: short stacking energy: -86.811 Base-Backbone interact. energy: -1.001 local terms energy: -95.754220 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -279.387808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.387808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.511484 (E_RNA) where: Base-Base interactions energy: -201.699 where: short stacking energy: -86.677 Base-Backbone interact. energy: -0.326 local terms energy: -85.486188 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -254.845337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.845337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.442116 (E_RNA) where: Base-Base interactions energy: -184.537 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.873 local terms energy: -79.031667 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -195.688325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.688325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.359575 (E_RNA) where: Base-Base interactions energy: -120.371 where: short stacking energy: -75.687 Base-Backbone interact. energy: -0.758 local terms energy: -80.230261 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -230.938111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.938111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.703800 (E_RNA) where: Base-Base interactions energy: -163.139 where: short stacking energy: -67.051 Base-Backbone interact. energy: -0.020 local terms energy: -72.544991 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 4.766 (S_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: 443 Temperature: 1.200000 Total energy: -154.956501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.956501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.141822 (E_RNA) where: Base-Base interactions energy: -78.350 where: short stacking energy: -61.729 Base-Backbone interact. energy: 0.184 local terms energy: -79.976680 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 3.185 (S_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: 443 Temperature: 1.250000 Total energy: -132.510501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.510501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.088730 (E_RNA) where: Base-Base interactions energy: -68.873 where: short stacking energy: -56.957 Base-Backbone interact. energy: -0.078 local terms energy: -66.137516 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: 2.578 (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: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -149.556444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.556444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.928032 (E_RNA) where: Base-Base interactions energy: -93.496 where: short stacking energy: -44.098 Base-Backbone interact. energy: -0.031 local terms energy: -59.401285 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 3.372 (S_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: 443 Temperature: 1.350000 Total energy: -116.709591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.709591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.252864 (E_RNA) where: Base-Base interactions energy: -62.372 where: short stacking energy: -40.059 Base-Backbone interact. energy: 0.296 local terms energy: -60.177103 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 5.543 (S_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: 444 Temperature: 0.900000 Total energy: -270.772165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.772165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.275311 (E_RNA) where: Base-Base interactions energy: -194.799 where: short stacking energy: -74.938 Base-Backbone interact. energy: -0.781 local terms energy: -81.695348 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 6.503 (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: 444 Temperature: 0.950000 Total energy: -258.773657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.773657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.604502 (E_RNA) where: Base-Base interactions energy: -175.102 where: short stacking energy: -81.519 Base-Backbone interact. energy: 0.533 local terms energy: -88.035509 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 3.831 (S_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: 444 Temperature: 1.000000 Total energy: -260.610067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.610067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.517184 (E_RNA) where: Base-Base interactions energy: -180.428 where: short stacking energy: -82.202 Base-Backbone interact. energy: -0.193 local terms energy: -87.896106 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 7.907 (S_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: 444 Temperature: 1.050000 Total energy: -260.275333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.275333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.054546 (E_RNA) where: Base-Base interactions energy: -186.066 where: short stacking energy: -76.468 Base-Backbone interact. energy: -0.367 local terms energy: -81.621443 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -229.903041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.903041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.121845 (E_RNA) where: Base-Base interactions energy: -151.322 where: short stacking energy: -63.942 Base-Backbone interact. energy: -0.214 local terms energy: -80.585862 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -14.512 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -188.280741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.280741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.644679 (E_RNA) where: Base-Base interactions energy: -119.160 where: short stacking energy: -62.867 Base-Backbone interact. energy: -0.191 local terms energy: -74.294265 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -141.453022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.453022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.731419 (E_RNA) where: Base-Base interactions energy: -69.003 where: short stacking energy: -56.820 Base-Backbone interact. energy: 1.001 local terms energy: -74.729185 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -17.061 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -144.399736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.399736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.286439 (E_RNA) where: Base-Base interactions energy: -80.776 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.011 local terms energy: -67.499783 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -128.049219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.049219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.164818 (E_RNA) where: Base-Base interactions energy: -64.710 where: short stacking energy: -43.437 Base-Backbone interact. energy: -0.311 local terms energy: -65.143257 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -8.664 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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -100.829016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.829016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.251079 (E_RNA) where: Base-Base interactions energy: -36.217 where: short stacking energy: -30.579 Base-Backbone interact. energy: -0.154 local terms energy: -67.879567 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 3.422 (S_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: 445 Temperature: 0.900000 Total energy: -274.300354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.300354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.216109 (E_RNA) where: Base-Base interactions energy: -191.867 where: short stacking energy: -72.809 Base-Backbone interact. energy: -0.484 local terms energy: -88.864637 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -263.452661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.452661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.999142 (E_RNA) where: Base-Base interactions energy: -176.786 where: short stacking energy: -80.125 Base-Backbone interact. energy: 1.525 local terms energy: -92.738078 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -13.047 Dist. restrs. and SS energy: 4.546 (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: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -256.459675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.459675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.340421 (E_RNA) where: Base-Base interactions energy: -175.547 where: short stacking energy: -77.847 Base-Backbone interact. energy: -0.168 local terms energy: -86.625676 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -246.619051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.619051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.268017 (E_RNA) where: Base-Base interactions energy: -166.175 where: short stacking energy: -83.229 Base-Backbone interact. energy: -0.029 local terms energy: -83.064145 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -247.754457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.754457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.993783 (E_RNA) where: Base-Base interactions energy: -185.347 where: short stacking energy: -72.668 Base-Backbone interact. energy: 0.114 local terms energy: -70.760532 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 8.239 (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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -186.928347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.928347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.133556 (E_RNA) where: Base-Base interactions energy: -114.193 where: short stacking energy: -57.215 Base-Backbone interact. energy: 2.021 local terms energy: -76.961989 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -136.247790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.247790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.096350 (E_RNA) where: Base-Base interactions energy: -59.497 where: short stacking energy: -45.852 Base-Backbone interact. energy: -0.313 local terms energy: -77.286310 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -10.097 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -118.505995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.505995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.002265 (E_RNA) where: Base-Base interactions energy: -60.631 where: short stacking energy: -25.878 Base-Backbone interact. energy: -0.320 local terms energy: -60.051233 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 2.496 (S_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: 445 Temperature: 1.300000 Total energy: -117.489594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.489594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.317991 (E_RNA) where: Base-Base interactions energy: -49.354 where: short stacking energy: -33.997 Base-Backbone interact. energy: 0.543 local terms energy: -72.507515 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 3.828 (S_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: 445 Temperature: 1.350000 Total energy: -109.884955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.884955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.424094 (E_RNA) where: Base-Base interactions energy: -52.092 where: short stacking energy: -29.807 Base-Backbone interact. energy: -0.494 local terms energy: -59.837922 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: 0.578 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: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -274.672551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.672551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.692550 (E_RNA) where: Base-Base interactions energy: -193.577 where: short stacking energy: -84.136 Base-Backbone interact. energy: -0.985 local terms energy: -86.131351 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 6.020 (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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -271.921152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.921152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.317611 (E_RNA) where: Base-Base interactions energy: -184.011 where: short stacking energy: -76.181 Base-Backbone interact. energy: -0.076 local terms energy: -95.230936 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -254.211027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.211027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.071663 (E_RNA) where: Base-Base interactions energy: -171.867 where: short stacking energy: -82.080 Base-Backbone interact. energy: -0.128 local terms energy: -87.076315 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -256.064162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.064162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.742454 (E_RNA) where: Base-Base interactions energy: -180.307 where: short stacking energy: -79.801 Base-Backbone interact. energy: -0.227 local terms energy: -82.208508 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 6.678 (S_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: 446 Temperature: 1.100000 Total energy: -247.496169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.496169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.716082 (E_RNA) where: Base-Base interactions energy: -168.461 where: short stacking energy: -64.978 Base-Backbone interact. energy: -0.701 local terms energy: -84.554070 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -196.692232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.692232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.001022 (E_RNA) where: Base-Base interactions energy: -123.713 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.787 local terms energy: -75.501482 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -152.021809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.021809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.722309 (E_RNA) where: Base-Base interactions energy: -86.606 where: short stacking energy: -54.243 Base-Backbone interact. energy: -0.010 local terms energy: -67.106222 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -8.604 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -131.349836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.349836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.669655 (E_RNA) where: Base-Base interactions energy: -60.280 where: short stacking energy: -42.085 Base-Backbone interact. energy: -0.055 local terms energy: -73.335359 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -7.386 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: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -118.231670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.231670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.222512 (E_RNA) where: Base-Base interactions energy: -60.960 where: short stacking energy: -47.089 Base-Backbone interact. energy: -0.340 local terms energy: -59.923178 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -97.040801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.040801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.500299 (E_RNA) where: Base-Base interactions energy: -50.088 where: short stacking energy: -29.842 Base-Backbone interact. energy: -1.358 local terms energy: -49.053902 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -5.974 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 3.459 (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: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -267.142134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.142134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.593988 (E_RNA) where: Base-Base interactions energy: -183.910 where: short stacking energy: -86.777 Base-Backbone interact. energy: -0.347 local terms energy: -89.336978 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -259.362686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.362686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.792952 (E_RNA) where: Base-Base interactions energy: -167.219 where: short stacking energy: -81.367 Base-Backbone interact. energy: -0.300 local terms energy: -98.274119 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 6.430 (S_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: -253.860996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.860996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.440589 (E_RNA) where: Base-Base interactions energy: -186.575 where: short stacking energy: -74.402 Base-Backbone interact. energy: -0.191 local terms energy: -73.674354 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -258.285219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.285219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.172807 (E_RNA) where: Base-Base interactions energy: -176.400 where: short stacking energy: -73.806 Base-Backbone interact. energy: -0.123 local terms energy: -87.649692 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 5.888 (S_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: 447 Temperature: 1.100000 Total energy: -236.051190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.051190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.185425 (E_RNA) where: Base-Base interactions energy: -159.779 where: short stacking energy: -59.134 Base-Backbone interact. energy: -0.731 local terms energy: -80.675327 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 5.134 (S_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: 447 Temperature: 1.150000 Total energy: -184.600876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.600876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.671185 (E_RNA) where: Base-Base interactions energy: -107.460 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.300 local terms energy: -80.911119 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -13.402 Dist. restrs. and SS energy: 4.070 (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: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -128.763061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.763061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.651798 (E_RNA) where: Base-Base interactions energy: -64.976 where: short stacking energy: -40.251 Base-Backbone interact. energy: -0.139 local terms energy: -64.536986 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -133.398870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.398870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.645548 (E_RNA) where: Base-Base interactions energy: -70.708 where: short stacking energy: -35.191 Base-Backbone interact. energy: -0.323 local terms energy: -68.614601 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -121.139405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.139405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.378263 (E_RNA) where: Base-Base interactions energy: -75.082 where: short stacking energy: -37.922 Base-Backbone interact. energy: 0.050 local terms energy: -50.346417 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -93.729173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.729173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.446194 (E_RNA) where: Base-Base interactions energy: -46.167 where: short stacking energy: -33.579 Base-Backbone interact. energy: -0.446 local terms energy: -53.833021 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -261.406735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.406735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.803452 (E_RNA) where: Base-Base interactions energy: -175.864 where: short stacking energy: -68.360 Base-Backbone interact. energy: -0.414 local terms energy: -88.525885 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -249.466671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.466671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.828444 (E_RNA) where: Base-Base interactions energy: -172.821 where: short stacking energy: -77.225 Base-Backbone interact. energy: -0.385 local terms energy: -82.623190 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -247.678652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.678652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.286832 (E_RNA) where: Base-Base interactions energy: -167.325 where: short stacking energy: -77.572 Base-Backbone interact. energy: -0.558 local terms energy: -84.403976 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -242.187289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.187289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.842260 (E_RNA) where: Base-Base interactions energy: -168.145 where: short stacking energy: -66.108 Base-Backbone interact. energy: -1.016 local terms energy: -77.681587 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -238.232120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.232120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.291978 (E_RNA) where: Base-Base interactions energy: -169.513 where: short stacking energy: -74.899 Base-Backbone interact. energy: -0.563 local terms energy: -74.215851 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -178.711923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.711923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.121813 (E_RNA) where: Base-Base interactions energy: -120.312 where: short stacking energy: -59.370 Base-Backbone interact. energy: -0.482 local terms energy: -67.328676 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 9.410 (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: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -140.930765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.930765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.652237 (E_RNA) where: Base-Base interactions energy: -86.280 where: short stacking energy: -47.205 Base-Backbone interact. energy: -0.815 local terms energy: -63.556741 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 9.721 (S_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: 448 Temperature: 1.250000 Total energy: -117.513604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.513604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.649165 (E_RNA) where: Base-Base interactions energy: -45.456 where: short stacking energy: -31.834 Base-Backbone interact. energy: -0.142 local terms energy: -74.050460 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -5.159 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: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -160.135715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.135715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.580123 (E_RNA) where: Base-Base interactions energy: -88.786 where: short stacking energy: -53.664 Base-Backbone interact. energy: 0.284 local terms energy: -74.078354 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 2.444 (S_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: 448 Temperature: 1.350000 Total energy: -105.092285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.092285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.211389 (E_RNA) where: Base-Base interactions energy: -43.503 where: short stacking energy: -35.563 Base-Backbone interact. energy: -0.578 local terms energy: -68.130930 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -260.170132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.170132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.181608 (E_RNA) where: Base-Base interactions energy: -174.826 where: short stacking energy: -73.676 Base-Backbone interact. energy: -0.562 local terms energy: -89.793932 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -256.400380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.400380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.901495 (E_RNA) where: Base-Base interactions energy: -168.878 where: short stacking energy: -80.713 Base-Backbone interact. energy: -0.291 local terms energy: -92.732525 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -17.131 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -273.251100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.251100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.639324 (E_RNA) where: Base-Base interactions energy: -191.427 where: short stacking energy: -84.424 Base-Backbone interact. energy: -0.940 local terms energy: -88.271767 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -253.899853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.899853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.534702 (E_RNA) where: Base-Base interactions energy: -173.937 where: short stacking energy: -68.740 Base-Backbone interact. energy: -0.022 local terms energy: -86.575059 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 6.635 (S_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: 449 Temperature: 1.100000 Total energy: -227.966174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.966174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.234205 (E_RNA) where: Base-Base interactions energy: -155.295 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.317 local terms energy: -75.622230 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 3.268 (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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -195.454514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.454514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.351514 (E_RNA) where: Base-Base interactions energy: -119.727 where: short stacking energy: -64.867 Base-Backbone interact. energy: -0.490 local terms energy: -77.134926 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -15.847 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -138.808987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.808987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.202637 (E_RNA) where: Base-Base interactions energy: -79.280 where: short stacking energy: -51.621 Base-Backbone interact. energy: -0.186 local terms energy: -67.737119 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -162.956062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.956062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.137493 (E_RNA) where: Base-Base interactions energy: -91.585 where: short stacking energy: -49.875 Base-Backbone interact. energy: -0.558 local terms energy: -75.994360 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 5.181 (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: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -125.898483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.898483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.050948 (E_RNA) where: Base-Base interactions energy: -55.426 where: short stacking energy: -33.084 Base-Backbone interact. energy: 0.991 local terms energy: -72.615827 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -103.209153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.209153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.939014 (E_RNA) where: Base-Base interactions energy: -52.575 where: short stacking energy: -37.913 Base-Backbone interact. energy: -0.297 local terms energy: -56.067477 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. 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: -261.528221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.528221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.552375 (E_RNA) where: Base-Base interactions energy: -175.543 where: short stacking energy: -69.988 Base-Backbone interact. energy: -0.646 local terms energy: -89.363932 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -260.619443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.619443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.338734 (E_RNA) where: Base-Base interactions energy: -179.968 where: short stacking energy: -74.611 Base-Backbone interact. energy: -1.378 local terms energy: -85.992625 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -258.531504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.531504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.283152 (E_RNA) where: Base-Base interactions energy: -182.052 where: short stacking energy: -77.593 Base-Backbone interact. energy: -0.932 local terms energy: -82.299742 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -259.191369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.191369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.014951 (E_RNA) where: Base-Base interactions energy: -180.182 where: short stacking energy: -83.762 Base-Backbone interact. energy: -0.450 local terms energy: -85.382825 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 6.824 (S_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: 450 Temperature: 1.100000 Total energy: -235.992573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.992573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.615879 (E_RNA) where: Base-Base interactions energy: -144.799 where: short stacking energy: -75.700 Base-Backbone interact. energy: -0.088 local terms energy: -92.729401 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -21.636 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: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -187.313399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.313399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.569544 (E_RNA) where: Base-Base interactions energy: -111.148 where: short stacking energy: -60.611 Base-Backbone interact. energy: -0.574 local terms energy: -79.847272 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -170.915876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.915876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.043037 (E_RNA) where: Base-Base interactions energy: -99.659 where: short stacking energy: -64.940 Base-Backbone interact. energy: -0.246 local terms energy: -77.137502 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -147.365620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.365620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.126629 (E_RNA) where: Base-Base interactions energy: -88.887 where: short stacking energy: -37.462 Base-Backbone interact. energy: 0.735 local terms energy: -64.974825 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: 0.997 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -109.219077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.219077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.500142 (E_RNA) where: Base-Base interactions energy: -55.975 where: short stacking energy: -42.766 Base-Backbone interact. energy: -0.169 local terms energy: -55.356557 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -1.846 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -98.969104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.969104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.016955 (E_RNA) where: Base-Base interactions energy: -39.521 where: short stacking energy: -32.527 Base-Backbone interact. energy: -0.478 local terms energy: -60.017655 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -259.034882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.034882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.121712 (E_RNA) where: Base-Base interactions energy: -172.292 where: short stacking energy: -86.338 Base-Backbone interact. energy: -0.141 local terms energy: -88.688955 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -266.929797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.929797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.174374 (E_RNA) where: Base-Base interactions energy: -177.107 where: short stacking energy: -79.428 Base-Backbone interact. energy: -0.456 local terms energy: -95.611840 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -259.969568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.969568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.555523 (E_RNA) where: Base-Base interactions energy: -180.846 where: short stacking energy: -76.135 Base-Backbone interact. energy: -0.775 local terms energy: -86.934725 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 8.586 (S_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: 451 Temperature: 1.050000 Total energy: -241.894170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.894170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.042979 (E_RNA) where: Base-Base interactions energy: -160.913 where: short stacking energy: -70.689 Base-Backbone interact. energy: -0.252 local terms energy: -85.878051 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 5.149 (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: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -236.838057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.838057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.486262 (E_RNA) where: Base-Base interactions energy: -164.314 where: short stacking energy: -75.981 Base-Backbone interact. energy: -0.203 local terms energy: -78.969917 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 6.648 (S_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: 451 Temperature: 1.150000 Total energy: -179.285755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.285755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.002182 (E_RNA) where: Base-Base interactions energy: -108.707 where: short stacking energy: -69.433 Base-Backbone interact. energy: -0.016 local terms energy: -74.278763 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -164.712498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.712498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.061409 (E_RNA) where: Base-Base interactions energy: -97.783 where: short stacking energy: -54.717 Base-Backbone interact. energy: -0.155 local terms energy: -73.123492 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -124.549142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.549142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.183294 (E_RNA) where: Base-Base interactions energy: -54.203 where: short stacking energy: -32.564 Base-Backbone interact. energy: -0.025 local terms energy: -73.955287 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 3.634 (S_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: 451 Temperature: 1.300000 Total energy: -122.555212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.555212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.031551 (E_RNA) where: Base-Base interactions energy: -58.450 where: short stacking energy: -38.649 Base-Backbone interact. energy: -0.324 local terms energy: -65.257803 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -0.941 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -112.317940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.317940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.532825 (E_RNA) where: Base-Base interactions energy: -47.912 where: short stacking energy: -32.941 Base-Backbone interact. energy: 0.107 local terms energy: -66.728488 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -269.596540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.596540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.932276 (E_RNA) where: Base-Base interactions energy: -169.992 where: short stacking energy: -89.537 Base-Backbone interact. energy: -0.099 local terms energy: -100.841439 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -270.166741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.166741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.239616 (E_RNA) where: Base-Base interactions energy: -186.074 where: short stacking energy: -80.410 Base-Backbone interact. energy: -1.020 local terms energy: -90.145328 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 7.073 (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: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -268.721991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.721991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.963853 (E_RNA) where: Base-Base interactions energy: -189.809 where: short stacking energy: -74.569 Base-Backbone interact. energy: -0.076 local terms energy: -87.078095 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 8.242 (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: 452 Temperature: 1.050000 Total energy: -228.454863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.454863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.138076 (E_RNA) where: Base-Base interactions energy: -154.297 where: short stacking energy: -71.198 Base-Backbone interact. energy: -0.194 local terms energy: -76.647028 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -10.740 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. 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: -243.444516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.444516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.727896 (E_RNA) where: Base-Base interactions energy: -163.131 where: short stacking energy: -85.979 Base-Backbone interact. energy: -0.125 local terms energy: -84.472101 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -192.366780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.366780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.295502 (E_RNA) where: Base-Base interactions energy: -109.565 where: short stacking energy: -63.051 Base-Backbone interact. energy: -0.101 local terms energy: -86.629014 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -170.366733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.366733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.386003 (E_RNA) where: Base-Base interactions energy: -122.317 where: short stacking energy: -60.472 Base-Backbone interact. energy: -0.704 local terms energy: -53.364971 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -5.568 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 6.019 (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: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -121.345122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.345122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.112419 (E_RNA) where: Base-Base interactions energy: -60.286 where: short stacking energy: -44.104 Base-Backbone interact. energy: 0.261 local terms energy: -65.087461 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -134.725553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.725553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.980148 (E_RNA) where: Base-Base interactions energy: -77.753 where: short stacking energy: -43.846 Base-Backbone interact. energy: -0.268 local terms energy: -58.958874 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -1.597 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -121.737236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.737236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.850005 (E_RNA) where: Base-Base interactions energy: -62.274 where: short stacking energy: -37.760 Base-Backbone interact. energy: 0.007 local terms energy: -63.583052 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -263.672382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.672382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.634517 (E_RNA) where: Base-Base interactions energy: -171.396 where: short stacking energy: -86.686 Base-Backbone interact. energy: -0.001 local terms energy: -94.238214 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -21.711 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: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -269.973748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.973748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.783533 (E_RNA) where: Base-Base interactions energy: -191.655 where: short stacking energy: -84.431 Base-Backbone interact. energy: -0.880 local terms energy: -85.249119 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 7.810 (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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -265.115832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.115832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.069553 (E_RNA) where: Base-Base interactions energy: -185.001 where: short stacking energy: -84.198 Base-Backbone interact. energy: -0.826 local terms energy: -85.242034 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 5.954 (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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -218.365541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.365541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.318244 (E_RNA) where: Base-Base interactions energy: -143.290 where: short stacking energy: -64.335 Base-Backbone interact. energy: -0.685 local terms energy: -77.343137 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. 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: -231.611823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.611823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.733221 (E_RNA) where: Base-Base interactions energy: -144.213 where: short stacking energy: -70.534 Base-Backbone interact. energy: -0.146 local terms energy: -90.374691 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 3.121 (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: 453 Temperature: 1.150000 Total energy: -195.871907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.871907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.994496 (E_RNA) where: Base-Base interactions energy: -124.007 where: short stacking energy: -67.379 Base-Backbone interact. energy: -0.087 local terms energy: -74.899970 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -153.288492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.288492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.715516 (E_RNA) where: Base-Base interactions energy: -86.510 where: short stacking energy: -49.780 Base-Backbone interact. energy: -0.059 local terms energy: -70.146515 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -147.998158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.998158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.663282 (E_RNA) where: Base-Base interactions energy: -95.557 where: short stacking energy: -59.666 Base-Backbone interact. energy: -0.843 local terms energy: -56.263202 where: bonds (distance) C4'-P energy: -4.530 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -121.590962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.590962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.666940 (E_RNA) where: Base-Base interactions energy: -59.318 where: short stacking energy: -40.945 Base-Backbone interact. energy: -0.504 local terms energy: -66.844470 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -116.273656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.273656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.439939 (E_RNA) where: Base-Base interactions energy: -56.128 where: short stacking energy: -38.917 Base-Backbone interact. energy: -0.730 local terms energy: -61.581811 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 2.166 (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: 454 Temperature: 0.900000 Total energy: -274.339352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.339352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.110085 (E_RNA) where: Base-Base interactions energy: -195.527 where: short stacking energy: -86.850 Base-Backbone interact. energy: -0.208 local terms energy: -86.375487 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. 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: -255.031491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.031491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.541042 (E_RNA) where: Base-Base interactions energy: -163.843 where: short stacking energy: -81.844 Base-Backbone interact. energy: -0.048 local terms energy: -92.650037 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -272.720828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.720828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.603115 (E_RNA) where: Base-Base interactions energy: -194.537 where: short stacking energy: -85.150 Base-Backbone interact. energy: -0.443 local terms energy: -83.623156 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -230.302961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.302961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.435844 (E_RNA) where: Base-Base interactions energy: -153.146 where: short stacking energy: -66.586 Base-Backbone interact. energy: -0.259 local terms energy: -79.030391 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -11.719 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: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -196.552315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.552315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.196497 (E_RNA) where: Base-Base interactions energy: -117.549 where: short stacking energy: -63.072 Base-Backbone interact. energy: -0.032 local terms energy: -80.615870 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -13.300 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -190.136306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.136306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.604055 (E_RNA) where: Base-Base interactions energy: -111.715 where: short stacking energy: -55.799 Base-Backbone interact. energy: 1.394 local terms energy: -86.282593 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -151.510393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.510393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.920466 (E_RNA) where: Base-Base interactions energy: -87.142 where: short stacking energy: -40.989 Base-Backbone interact. energy: -0.710 local terms energy: -69.068639 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -153.984946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.984946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.235102 (E_RNA) where: Base-Base interactions energy: -89.895 where: short stacking energy: -51.286 Base-Backbone interact. energy: -0.238 local terms energy: -67.101899 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 3.250 (S_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: 454 Temperature: 1.300000 Total energy: -101.239463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.239463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.796707 (E_RNA) where: Base-Base interactions energy: -43.186 where: short stacking energy: -29.709 Base-Backbone interact. energy: -0.129 local terms energy: -61.481778 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -2.934 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -108.150327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.150327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.342437 (E_RNA) where: Base-Base interactions energy: -60.070 where: short stacking energy: -25.785 Base-Backbone interact. energy: 0.112 local terms energy: -56.384418 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: 4.674 Dist. restrs. and SS energy: 8.192 (S_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: 455 Temperature: 0.900000 Total energy: -280.904281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.904281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.894234 (E_RNA) where: Base-Base interactions energy: -200.550 where: short stacking energy: -87.208 Base-Backbone interact. energy: -0.269 local terms energy: -88.075206 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 7.990 (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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -278.190344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.190344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.942800 (E_RNA) where: Base-Base interactions energy: -189.518 where: short stacking energy: -82.754 Base-Backbone interact. energy: -0.665 local terms energy: -93.760291 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -251.329223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.329223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.481804 (E_RNA) where: Base-Base interactions energy: -165.345 where: short stacking energy: -84.119 Base-Backbone interact. energy: -0.023 local terms energy: -89.114362 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 3.153 (S_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: -212.545053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.545053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.501233 (E_RNA) where: Base-Base interactions energy: -143.841 where: short stacking energy: -64.398 Base-Backbone interact. energy: -0.897 local terms energy: -71.763200 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -9.982 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -204.582097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.582097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.847979 (E_RNA) where: Base-Base interactions energy: -125.172 where: short stacking energy: -69.081 Base-Backbone interact. energy: -0.156 local terms energy: -81.519496 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -206.993040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.993040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.183990 (E_RNA) where: Base-Base interactions energy: -134.611 where: short stacking energy: -76.818 Base-Backbone interact. energy: -0.062 local terms energy: -80.510955 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 8.191 (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: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -130.386251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.386251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.652153 (E_RNA) where: Base-Base interactions energy: -68.353 where: short stacking energy: -44.594 Base-Backbone interact. energy: -0.296 local terms energy: -64.002584 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -3.819 tors. eta vs tors. theta energy: -9.653 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -142.383940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.383940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.011056 (E_RNA) where: Base-Base interactions energy: -76.073 where: short stacking energy: -55.483 Base-Backbone interact. energy: -0.058 local terms energy: -68.879808 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 2.627 (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: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -114.606639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.606639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.090042 (E_RNA) where: Base-Base interactions energy: -54.608 where: short stacking energy: -34.850 Base-Backbone interact. energy: -0.236 local terms energy: -64.245828 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -107.734240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.734240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.116520 (E_RNA) where: Base-Base interactions energy: -51.290 where: short stacking energy: -32.997 Base-Backbone interact. energy: -0.403 local terms energy: -61.424027 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -279.059806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.059806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.048539 (E_RNA) where: Base-Base interactions energy: -191.496 where: short stacking energy: -85.697 Base-Backbone interact. energy: -0.065 local terms energy: -94.486754 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -277.639255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.639255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.262571 (E_RNA) where: Base-Base interactions energy: -191.330 where: short stacking energy: -82.607 Base-Backbone interact. energy: -1.955 local terms energy: -91.976729 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 7.623 (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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -238.808396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.808396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.204446 (E_RNA) where: Base-Base interactions energy: -149.588 where: short stacking energy: -72.168 Base-Backbone interact. energy: 0.199 local terms energy: -91.814871 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -20.109 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: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -237.643993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.643993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.315865 (E_RNA) where: Base-Base interactions energy: -157.031 where: short stacking energy: -73.373 Base-Backbone interact. energy: -0.321 local terms energy: -83.963894 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -211.964438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.964438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.705892 (E_RNA) where: Base-Base interactions energy: -137.567 where: short stacking energy: -74.309 Base-Backbone interact. energy: 0.504 local terms energy: -80.642832 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 5.741 (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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -191.765506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.765506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.243807 (E_RNA) where: Base-Base interactions energy: -114.194 where: short stacking energy: -64.458 Base-Backbone interact. energy: -0.094 local terms energy: -80.956648 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -141.954887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.954887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.857203 (E_RNA) where: Base-Base interactions energy: -64.276 where: short stacking energy: -40.974 Base-Backbone interact. energy: -0.496 local terms energy: -79.084726 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -11.545 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: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -118.328369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.328369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.699689 (E_RNA) where: Base-Base interactions energy: -54.162 where: short stacking energy: -33.721 Base-Backbone interact. energy: -0.599 local terms energy: -69.938405 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 6.371 (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: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -127.696316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.696316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.449586 (E_RNA) where: Base-Base interactions energy: -55.778 where: short stacking energy: -39.088 Base-Backbone interact. energy: -0.179 local terms energy: -73.492511 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 1.753 (S_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: 456 Temperature: 1.350000 Total energy: -112.603086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.603086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.118079 (E_RNA) where: Base-Base interactions energy: -45.118 where: short stacking energy: -28.873 Base-Backbone interact. energy: -0.219 local terms energy: -69.781654 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 2.515 (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: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -282.965008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.965008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.752270 (E_RNA) where: Base-Base interactions energy: -200.661 where: short stacking energy: -85.566 Base-Backbone interact. energy: -0.281 local terms energy: -89.809920 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -268.867192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.867192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.362008 (E_RNA) where: Base-Base interactions energy: -186.177 where: short stacking energy: -82.567 Base-Backbone interact. energy: -0.581 local terms energy: -88.603619 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -247.655049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.655049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.445851 (E_RNA) where: Base-Base interactions energy: -164.861 where: short stacking energy: -76.049 Base-Backbone interact. energy: -0.392 local terms energy: -85.192300 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -226.782005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.782005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.544249 (E_RNA) where: Base-Base interactions energy: -151.924 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.863 local terms energy: -76.757880 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -11.108 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: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -196.242621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.242621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.975948 (E_RNA) where: Base-Base interactions energy: -130.348 where: short stacking energy: -74.033 Base-Backbone interact. energy: -0.360 local terms energy: -72.268115 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -207.085371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.085371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.167858 (E_RNA) where: Base-Base interactions energy: -124.413 where: short stacking energy: -78.046 Base-Backbone interact. energy: -0.039 local terms energy: -84.715953 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -16.702 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: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -140.480198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.480198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.330403 (E_RNA) where: Base-Base interactions energy: -62.178 where: short stacking energy: -44.255 Base-Backbone interact. energy: -0.659 local terms energy: -78.493353 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -131.668741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.668741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.917934 (E_RNA) where: Base-Base interactions energy: -67.551 where: short stacking energy: -54.927 Base-Backbone interact. energy: -0.275 local terms energy: -66.092035 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -10.816 flat angles C4'-P-C4' energy: -10.047 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -13.347 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: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -110.641051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.641051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.186000 (E_RNA) where: Base-Base interactions energy: -63.905 where: short stacking energy: -41.833 Base-Backbone interact. energy: -0.697 local terms energy: -48.584375 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -0.724 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -1.022 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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -122.651686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.651686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.726275 (E_RNA) where: Base-Base interactions energy: -64.353 where: short stacking energy: -52.624 Base-Backbone interact. energy: -0.025 local terms energy: -61.348074 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 3.075 (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: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -283.261359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.261359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.977910 (E_RNA) where: Base-Base interactions energy: -197.715 where: short stacking energy: -85.706 Base-Backbone interact. energy: -0.726 local terms energy: -91.537001 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -262.200171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.200171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.179539 (E_RNA) where: Base-Base interactions energy: -176.858 where: short stacking energy: -78.711 Base-Backbone interact. energy: -0.432 local terms energy: -89.889060 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -251.820712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.820712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.471987 (E_RNA) where: Base-Base interactions energy: -161.175 where: short stacking energy: -78.744 Base-Backbone interact. energy: -0.279 local terms energy: -95.018118 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 4.651 (S_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: -243.689480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.689480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.258124 (E_RNA) where: Base-Base interactions energy: -160.226 where: short stacking energy: -78.930 Base-Backbone interact. energy: -0.100 local terms energy: -85.932384 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -210.162802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.162802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.540148 (E_RNA) where: Base-Base interactions energy: -130.258 where: short stacking energy: -76.138 Base-Backbone interact. energy: -0.354 local terms energy: -83.928627 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -178.786938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.786938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.188551 (E_RNA) where: Base-Base interactions energy: -106.908 where: short stacking energy: -64.587 Base-Backbone interact. energy: -0.210 local terms energy: -75.070891 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -138.506821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.506821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.544489 (E_RNA) where: Base-Base interactions energy: -68.686 where: short stacking energy: -51.154 Base-Backbone interact. energy: -0.855 local terms energy: -73.003499 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 4.038 (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: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -119.954803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.954803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.443485 (E_RNA) where: Base-Base interactions energy: -67.334 where: short stacking energy: -30.415 Base-Backbone interact. energy: -0.273 local terms energy: -58.837018 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -3.102 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: 6.489 (S_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: 458 Temperature: 1.300000 Total energy: -105.677695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.677695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.894564 (E_RNA) where: Base-Base interactions energy: -44.692 where: short stacking energy: -24.340 Base-Backbone interact. energy: -0.202 local terms energy: -65.000250 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 4.217 (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: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -118.081890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.081890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.337950 (E_RNA) where: Base-Base interactions energy: -56.994 where: short stacking energy: -46.285 Base-Backbone interact. energy: -0.199 local terms energy: -64.145067 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -280.479775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.479775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.749660 (E_RNA) where: Base-Base interactions energy: -191.077 where: short stacking energy: -84.954 Base-Backbone interact. energy: -0.738 local terms energy: -95.934844 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -276.082185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.082185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.710409 (E_RNA) where: Base-Base interactions energy: -188.670 where: short stacking energy: -90.070 Base-Backbone interact. energy: -0.162 local terms energy: -92.878397 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 5.628 (S_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: 459 Temperature: 1.000000 Total energy: -256.275727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.275727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.285472 (E_RNA) where: Base-Base interactions energy: -169.185 where: short stacking energy: -86.988 Base-Backbone interact. energy: -0.206 local terms energy: -89.894539 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 3.010 (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: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -223.154646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.154646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.917205 (E_RNA) where: Base-Base interactions energy: -144.287 where: short stacking energy: -61.630 Base-Backbone interact. energy: -0.682 local terms energy: -80.947698 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -202.087523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.087523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.314183 (E_RNA) where: Base-Base interactions energy: -124.822 where: short stacking energy: -70.696 Base-Backbone interact. energy: -0.219 local terms energy: -79.273187 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -12.991 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: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -146.635592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.635592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.722311 (E_RNA) where: Base-Base interactions energy: -76.332 where: short stacking energy: -55.938 Base-Backbone interact. energy: -0.899 local terms energy: -74.490840 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 5.087 (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: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -170.041579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.041579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.872967 (E_RNA) where: Base-Base interactions energy: -90.326 where: short stacking energy: -43.659 Base-Backbone interact. energy: -0.076 local terms energy: -81.471488 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -116.324910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.324910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.332653 (E_RNA) where: Base-Base interactions energy: -57.695 where: short stacking energy: -41.547 Base-Backbone interact. energy: -0.316 local terms energy: -63.321120 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -9.935 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -109.644451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.644451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.641165 (E_RNA) where: Base-Base interactions energy: -51.634 where: short stacking energy: -40.974 Base-Backbone interact. energy: -0.096 local terms energy: -61.910867 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -114.943676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.943676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.104741 (E_RNA) where: Base-Base interactions energy: -52.630 where: short stacking energy: -36.549 Base-Backbone interact. energy: -0.312 local terms energy: -63.162949 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -274.364938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.364938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.630379 (E_RNA) where: Base-Base interactions energy: -189.948 where: short stacking energy: -83.740 Base-Backbone interact. energy: -0.203 local terms energy: -90.479037 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 6.265 (S_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: 460 Temperature: 0.950000 Total energy: -281.653751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.653751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.462188 (E_RNA) where: Base-Base interactions energy: -191.845 where: short stacking energy: -93.355 Base-Backbone interact. energy: -0.463 local terms energy: -95.153915 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 5.808 (S_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: 460 Temperature: 1.000000 Total energy: -252.274812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.274812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.824760 (E_RNA) where: Base-Base interactions energy: -178.410 where: short stacking energy: -70.865 Base-Backbone interact. energy: -0.410 local terms energy: -80.004899 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -224.755560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.755560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.199305 (E_RNA) where: Base-Base interactions energy: -148.745 where: short stacking energy: -72.199 Base-Backbone interact. energy: -0.011 local terms energy: -79.443233 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -195.348416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.348416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.920818 (E_RNA) where: Base-Base interactions energy: -122.809 where: short stacking energy: -69.282 Base-Backbone interact. energy: -0.703 local terms energy: -78.408823 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -152.371594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.371594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.378856 (E_RNA) where: Base-Base interactions energy: -77.665 where: short stacking energy: -54.398 Base-Backbone interact. energy: -0.058 local terms energy: -78.655993 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -158.063747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.063747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.869007 (E_RNA) where: Base-Base interactions energy: -101.657 where: short stacking energy: -58.886 Base-Backbone interact. energy: -0.301 local terms energy: -60.910748 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 4.805 (S_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: 460 Temperature: 1.250000 Total energy: -156.083808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.083808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.985989 (E_RNA) where: Base-Base interactions energy: -83.913 where: short stacking energy: -42.409 Base-Backbone interact. energy: -0.300 local terms energy: -73.773923 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -8.070 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: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -123.773334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.773334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.534302 (E_RNA) where: Base-Base interactions energy: -57.862 where: short stacking energy: -45.310 Base-Backbone interact. energy: -0.159 local terms energy: -66.512590 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.761 (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: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -96.193499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.193499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.795911 (E_RNA) where: Base-Base interactions energy: -46.899 where: short stacking energy: -23.392 Base-Backbone interact. energy: -0.748 local terms energy: -54.148671 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: 5.641 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -267.218603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.218603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.551754 (E_RNA) where: Base-Base interactions energy: -178.842 where: short stacking energy: -77.074 Base-Backbone interact. energy: -0.343 local terms energy: -94.366455 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 6.333 (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: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -258.764944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.764944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.793525 (E_RNA) where: Base-Base interactions energy: -182.641 where: short stacking energy: -84.281 Base-Backbone interact. energy: -0.381 local terms energy: -80.771915 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 5.029 (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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -261.994526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.994526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.400654 (E_RNA) where: Base-Base interactions energy: -179.241 where: short stacking energy: -82.306 Base-Backbone interact. energy: -1.040 local terms energy: -88.119787 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -222.352208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.352208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.748323 (E_RNA) where: Base-Base interactions energy: -138.843 where: short stacking energy: -72.286 Base-Backbone interact. energy: -0.192 local terms energy: -86.713555 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. 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: -212.700179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.700179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.290129 (E_RNA) where: Base-Base interactions energy: -131.736 where: short stacking energy: -66.115 Base-Backbone interact. energy: 0.211 local terms energy: -82.765103 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -172.862811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.862811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.385171 (E_RNA) where: Base-Base interactions energy: -93.451 where: short stacking energy: -50.100 Base-Backbone interact. energy: -0.680 local terms energy: -79.254785 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -10.867 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: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -118.560908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.560908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.021378 (E_RNA) where: Base-Base interactions energy: -55.902 where: short stacking energy: -32.771 Base-Backbone interact. energy: -0.102 local terms energy: -65.017859 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -121.004281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.004281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.817849 (E_RNA) where: Base-Base interactions energy: -50.950 where: short stacking energy: -38.779 Base-Backbone interact. energy: -0.065 local terms energy: -71.802696 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -143.053045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.053045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.619208 (E_RNA) where: Base-Base interactions energy: -95.032 where: short stacking energy: -43.456 Base-Backbone interact. energy: 0.195 local terms energy: -51.782123 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -1.562 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -107.331504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.331504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.395571 (E_RNA) where: Base-Base interactions energy: -48.897 where: short stacking energy: -30.712 Base-Backbone interact. energy: 0.957 local terms energy: -63.455552 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -3.225 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -270.318865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.318865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.658271 (E_RNA) where: Base-Base interactions energy: -182.770 where: short stacking energy: -78.538 Base-Backbone interact. energy: -0.275 local terms energy: -93.612850 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -270.395638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.395638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.068724 (E_RNA) where: Base-Base interactions energy: -186.182 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.034 local terms energy: -85.852642 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -256.724371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.724371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.339611 (E_RNA) where: Base-Base interactions energy: -171.291 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.358 local terms energy: -88.690268 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 3.615 (S_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: -228.096332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.096332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.366795 (E_RNA) where: Base-Base interactions energy: -156.140 where: short stacking energy: -74.247 Base-Backbone interact. energy: 0.002 local terms energy: -75.228201 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -218.755527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.755527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.480833 (E_RNA) where: Base-Base interactions energy: -135.725 where: short stacking energy: -76.926 Base-Backbone interact. energy: -0.898 local terms energy: -86.857414 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -183.575331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.575331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.350407 (E_RNA) where: Base-Base interactions energy: -117.379 where: short stacking energy: -70.445 Base-Backbone interact. energy: -0.855 local terms energy: -70.116266 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -10.908 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -148.985228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.985228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.148640 (E_RNA) where: Base-Base interactions energy: -74.333 where: short stacking energy: -55.515 Base-Backbone interact. energy: -0.165 local terms energy: -75.650269 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -12.820 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: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -115.177180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.177180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.504164 (E_RNA) where: Base-Base interactions energy: -51.745 where: short stacking energy: -44.761 Base-Backbone interact. energy: -0.293 local terms energy: -66.466646 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 3.327 (S_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: 462 Temperature: 1.300000 Total energy: -109.827354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.827354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.276941 (E_RNA) where: Base-Base interactions energy: -52.953 where: short stacking energy: -41.821 Base-Backbone interact. energy: -0.953 local terms energy: -59.371164 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -155.502004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.502004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.585214 (E_RNA) where: Base-Base interactions energy: -89.848 where: short stacking energy: -50.880 Base-Backbone interact. energy: -0.253 local terms energy: -68.483850 where: bonds (distance) C4'-P energy: -9.763 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 3.083 (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: 463 Temperature: 0.900000 Total energy: -273.628243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.628243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.526466 (E_RNA) where: Base-Base interactions energy: -185.454 where: short stacking energy: -77.825 Base-Backbone interact. energy: -0.557 local terms energy: -94.515046 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. 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: -259.106901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.106901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.207247 (E_RNA) where: Base-Base interactions energy: -187.045 where: short stacking energy: -77.798 Base-Backbone interact. energy: -0.917 local terms energy: -74.245496 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 3.100 (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: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -245.969560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.969560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.243060 (E_RNA) where: Base-Base interactions energy: -170.527 where: short stacking energy: -61.370 Base-Backbone interact. energy: -1.686 local terms energy: -76.030373 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -11.845 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: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -225.226314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.226314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.861711 (E_RNA) where: Base-Base interactions energy: -148.988 where: short stacking energy: -83.465 Base-Backbone interact. energy: -0.085 local terms energy: -79.789272 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 3.635 (S_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: -234.383998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.383998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.275146 (E_RNA) where: Base-Base interactions energy: -162.277 where: short stacking energy: -70.896 Base-Backbone interact. energy: -0.315 local terms energy: -78.683188 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 6.891 (S_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: 463 Temperature: 1.150000 Total energy: -184.153348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.153348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.806248 (E_RNA) where: Base-Base interactions energy: -112.719 where: short stacking energy: -62.840 Base-Backbone interact. energy: -0.419 local terms energy: -72.668364 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -11.479 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: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -133.832096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.832096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.942675 (E_RNA) where: Base-Base interactions energy: -59.716 where: short stacking energy: -59.601 Base-Backbone interact. energy: -0.012 local terms energy: -77.214685 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 3.111 (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: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -137.248184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.248184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.594966 (E_RNA) where: Base-Base interactions energy: -66.961 where: short stacking energy: -49.982 Base-Backbone interact. energy: -0.064 local terms energy: -71.570122 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -7.177 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: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -100.574243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.574243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.981824 (E_RNA) where: Base-Base interactions energy: -46.452 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.459 local terms energy: -57.070649 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: 2.127 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -94.756585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.756585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.298490 (E_RNA) where: Base-Base interactions energy: -36.068 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.207 local terms energy: -68.024014 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. 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: -265.859696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.859696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.685052 (E_RNA) where: Base-Base interactions energy: -180.597 where: short stacking energy: -75.735 Base-Backbone interact. energy: -0.889 local terms energy: -91.199405 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 6.825 (S_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: 464 Temperature: 0.950000 Total energy: -269.654215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.654215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.738608 (E_RNA) where: Base-Base interactions energy: -183.610 where: short stacking energy: -82.658 Base-Backbone interact. energy: -0.552 local terms energy: -93.576534 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 8.084 (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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -234.813271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.813271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.413007 (E_RNA) where: Base-Base interactions energy: -150.866 where: short stacking energy: -77.146 Base-Backbone interact. energy: -0.165 local terms energy: -90.381503 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -254.485395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.485395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.914343 (E_RNA) where: Base-Base interactions energy: -170.210 where: short stacking energy: -69.884 Base-Backbone interact. energy: -1.436 local terms energy: -88.267790 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 5.429 (S_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: -249.241178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.241178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.282343 (E_RNA) where: Base-Base interactions energy: -165.809 where: short stacking energy: -74.416 Base-Backbone interact. energy: -0.295 local terms energy: -89.178133 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -184.689622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.689622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.276053 (E_RNA) where: Base-Base interactions energy: -106.498 where: short stacking energy: -55.112 Base-Backbone interact. energy: -0.770 local terms energy: -79.008421 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -128.572410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.572410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.250038 (E_RNA) where: Base-Base interactions energy: -72.491 where: short stacking energy: -44.145 Base-Backbone interact. energy: -1.204 local terms energy: -61.555324 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 6.678 (S_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: 464 Temperature: 1.250000 Total energy: -126.178228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.178228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.362093 (E_RNA) where: Base-Base interactions energy: -65.258 where: short stacking energy: -49.886 Base-Backbone interact. energy: 0.026 local terms energy: -66.130285 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -142.294358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.294358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.360000 (E_RNA) where: Base-Base interactions energy: -74.840 where: short stacking energy: -53.830 Base-Backbone interact. energy: -0.158 local terms energy: -70.362089 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -9.570 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -126.306616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.306616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.662664 (E_RNA) where: Base-Base interactions energy: -58.121 where: short stacking energy: -32.419 Base-Backbone interact. energy: -0.658 local terms energy: -70.883963 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -278.886132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.886132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.471929 (E_RNA) where: Base-Base interactions energy: -202.550 where: short stacking energy: -94.959 Base-Backbone interact. energy: -0.338 local terms energy: -81.583709 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -290.202368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.202368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.325172 (E_RNA) where: Base-Base interactions energy: -205.467 where: short stacking energy: -84.836 Base-Backbone interact. energy: -0.685 local terms energy: -92.173160 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 8.123 (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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -238.935364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.935364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.532203 (E_RNA) where: Base-Base interactions energy: -147.600 where: short stacking energy: -76.163 Base-Backbone interact. energy: -0.520 local terms energy: -96.413005 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 5.597 (S_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: -241.305193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.305193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.007338 (E_RNA) where: Base-Base interactions energy: -163.876 where: short stacking energy: -64.252 Base-Backbone interact. energy: -0.182 local terms energy: -81.949112 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -233.808546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.808546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.149723 (E_RNA) where: Base-Base interactions energy: -165.707 where: short stacking energy: -62.544 Base-Backbone interact. energy: -0.961 local terms energy: -71.481843 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 4.341 (S_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: -194.553306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.553306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.771091 (E_RNA) where: Base-Base interactions energy: -114.958 where: short stacking energy: -65.233 Base-Backbone interact. energy: -0.220 local terms energy: -80.593019 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -148.394345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.394345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.836370 (E_RNA) where: Base-Base interactions energy: -81.645 where: short stacking energy: -50.477 Base-Backbone interact. energy: 0.873 local terms energy: -69.064922 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -9.998 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: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -122.544752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.544752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.005894 (E_RNA) where: Base-Base interactions energy: -53.186 where: short stacking energy: -33.195 Base-Backbone interact. energy: -0.183 local terms energy: -71.636956 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -122.205395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.205395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.600274 (E_RNA) where: Base-Base interactions energy: -56.457 where: short stacking energy: -33.492 Base-Backbone interact. energy: -0.344 local terms energy: -69.799322 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 4.395 (S_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: 465 Temperature: 1.350000 Total energy: -144.062170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.062170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.960268 (E_RNA) where: Base-Base interactions energy: -89.721 where: short stacking energy: -29.006 Base-Backbone interact. energy: -0.036 local terms energy: -59.203581 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -279.819196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.819196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.846186 (E_RNA) where: Base-Base interactions energy: -186.812 where: short stacking energy: -80.548 Base-Backbone interact. energy: -0.016 local terms energy: -101.017820 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 8.027 (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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -281.671317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.671317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.674691 (E_RNA) where: Base-Base interactions energy: -196.877 where: short stacking energy: -89.382 Base-Backbone interact. energy: -1.261 local terms energy: -92.536678 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -239.621945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.621945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.683334 (E_RNA) where: Base-Base interactions energy: -152.042 where: short stacking energy: -77.298 Base-Backbone interact. energy: -0.014 local terms energy: -95.627754 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 8.061 (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: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -229.218145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.218145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.334114 (E_RNA) where: Base-Base interactions energy: -153.007 where: short stacking energy: -70.471 Base-Backbone interact. energy: -0.378 local terms energy: -77.949146 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -13.593 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: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -249.461202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.461202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.549289 (E_RNA) where: Base-Base interactions energy: -173.153 where: short stacking energy: -71.640 Base-Backbone interact. energy: -0.879 local terms energy: -79.517279 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -182.480557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.480557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.042564 (E_RNA) where: Base-Base interactions energy: -103.861 where: short stacking energy: -59.363 Base-Backbone interact. energy: -0.654 local terms energy: -79.527021 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -12.008 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: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -154.190107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.190107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.330684 (E_RNA) where: Base-Base interactions energy: -77.315 where: short stacking energy: -68.727 Base-Backbone interact. energy: 0.056 local terms energy: -80.071062 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 3.141 (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: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -124.743971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.743971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.688604 (E_RNA) where: Base-Base interactions energy: -57.374 where: short stacking energy: -41.675 Base-Backbone interact. energy: -0.163 local terms energy: -71.151889 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -129.857881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.857881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.696012 (E_RNA) where: Base-Base interactions energy: -68.997 where: short stacking energy: -38.792 Base-Backbone interact. energy: 0.088 local terms energy: -66.787537 where: bonds (distance) C4'-P energy: -10.106 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -105.821804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.821804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.175588 (E_RNA) where: Base-Base interactions energy: -51.317 where: short stacking energy: -35.420 Base-Backbone interact. energy: -1.782 local terms energy: -59.076771 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -4.331 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -268.970523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.970523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.735016 (E_RNA) where: Base-Base interactions energy: -182.515 where: short stacking energy: -80.264 Base-Backbone interact. energy: -1.289 local terms energy: -91.930944 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -274.811832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.811832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.484368 (E_RNA) where: Base-Base interactions energy: -185.496 where: short stacking energy: -83.288 Base-Backbone interact. energy: -1.472 local terms energy: -94.516936 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -213.020145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.020145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.139297 (E_RNA) where: Base-Base interactions energy: -130.951 where: short stacking energy: -72.412 Base-Backbone interact. energy: 0.119 local terms energy: -83.307868 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -244.587924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.587924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.341172 (E_RNA) where: Base-Base interactions energy: -184.147 where: short stacking energy: -72.537 Base-Backbone interact. energy: -0.751 local terms energy: -64.443765 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -11.389 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -204.459277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.459277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.794151 (E_RNA) where: Base-Base interactions energy: -137.110 where: short stacking energy: -57.790 Base-Backbone interact. energy: -0.666 local terms energy: -74.017868 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 7.335 (S_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: 467 Temperature: 1.150000 Total energy: -177.153642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.153642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.383263 (E_RNA) where: Base-Base interactions energy: -99.345 where: short stacking energy: -70.932 Base-Backbone interact. energy: -0.143 local terms energy: -79.895133 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -187.380891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.380891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.426666 (E_RNA) where: Base-Base interactions energy: -121.211 where: short stacking energy: -62.173 Base-Backbone interact. energy: -0.045 local terms energy: -68.170767 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -12.571 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: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -116.839422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.839422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.004496 (E_RNA) where: Base-Base interactions energy: -55.998 where: short stacking energy: -35.842 Base-Backbone interact. energy: 1.499 local terms energy: -64.505870 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -2.814 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: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -121.674634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.674634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.570164 (E_RNA) where: Base-Base interactions energy: -57.978 where: short stacking energy: -37.187 Base-Backbone interact. energy: -0.400 local terms energy: -67.191582 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -111.350616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.350616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.477825 (E_RNA) where: Base-Base interactions energy: -40.489 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.288 local terms energy: -75.700779 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -7.141 Dist. restrs. and SS energy: 5.127 (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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -277.868343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.868343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.609170 (E_RNA) where: Base-Base interactions energy: -187.865 where: short stacking energy: -81.853 Base-Backbone interact. energy: -0.335 local terms energy: -95.408792 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. 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: -269.799455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.799455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.112878 (E_RNA) where: Base-Base interactions energy: -187.559 where: short stacking energy: -89.232 Base-Backbone interact. energy: -0.053 local terms energy: -89.500152 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 7.313 (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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -245.346236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.346236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.023337 (E_RNA) where: Base-Base interactions energy: -162.900 where: short stacking energy: -79.152 Base-Backbone interact. energy: -0.399 local terms energy: -83.724549 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -17.804 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: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -218.721120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.721120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.470497 (E_RNA) where: Base-Base interactions energy: -140.875 where: short stacking energy: -70.254 Base-Backbone interact. energy: -0.226 local terms energy: -81.368981 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -203.649067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.649067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.676450 (E_RNA) where: Base-Base interactions energy: -123.189 where: short stacking energy: -59.973 Base-Backbone interact. energy: 0.702 local terms energy: -88.189446 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 7.027 (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: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -154.204021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.204021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.700585 (E_RNA) where: Base-Base interactions energy: -85.924 where: short stacking energy: -66.516 Base-Backbone interact. energy: -0.413 local terms energy: -71.364125 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -13.903 Dist. restrs. and SS energy: 3.497 (S_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: 468 Temperature: 1.200000 Total energy: -179.246442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.246442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.979645 (E_RNA) where: Base-Base interactions energy: -111.336 where: short stacking energy: -59.290 Base-Backbone interact. energy: -0.551 local terms energy: -68.093019 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.733 (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: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -130.550461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.550461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.372049 (E_RNA) where: Base-Base interactions energy: -79.017 where: short stacking energy: -39.978 Base-Backbone interact. energy: 0.166 local terms energy: -57.521240 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 5.822 (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: 468 Temperature: 1.300000 Total energy: -101.595253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.595253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.863255 (E_RNA) where: Base-Base interactions energy: -42.948 where: short stacking energy: -31.688 Base-Backbone interact. energy: -0.204 local terms energy: -62.711088 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: -1.458 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -115.836497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.836497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.321313 (E_RNA) where: Base-Base interactions energy: -59.710 where: short stacking energy: -46.014 Base-Backbone interact. energy: -0.623 local terms energy: -58.987508 where: bonds (distance) C4'-P energy: -10.211 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -8.890 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -279.434171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.434171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.129942 (E_RNA) where: Base-Base interactions energy: -193.898 where: short stacking energy: -82.913 Base-Backbone interact. energy: -0.459 local terms energy: -90.773314 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. 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: -267.138039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.138039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.507213 (E_RNA) where: Base-Base interactions energy: -180.405 where: short stacking energy: -79.750 Base-Backbone interact. energy: -0.426 local terms energy: -92.676539 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -245.823427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.823427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.280639 (E_RNA) where: Base-Base interactions energy: -159.817 where: short stacking energy: -78.432 Base-Backbone interact. energy: -0.599 local terms energy: -88.864587 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 3.457 (S_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: -218.007601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.007601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.908083 (E_RNA) where: Base-Base interactions energy: -142.354 where: short stacking energy: -72.685 Base-Backbone interact. energy: -0.343 local terms energy: -84.211699 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 8.900 (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: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -199.404118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.404118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.340254 (E_RNA) where: Base-Base interactions energy: -121.156 where: short stacking energy: -70.940 Base-Backbone interact. energy: -0.132 local terms energy: -82.051968 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 3.936 (S_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: -158.599918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.599918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.956500 (E_RNA) where: Base-Base interactions energy: -90.794 where: short stacking energy: -49.644 Base-Backbone interact. energy: 0.052 local terms energy: -70.214112 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 2.357 (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: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -166.350823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.350823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.426121 (E_RNA) where: Base-Base interactions energy: -92.811 where: short stacking energy: -57.639 Base-Backbone interact. energy: -0.069 local terms energy: -77.546876 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -139.497420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.497420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.736623 (E_RNA) where: Base-Base interactions energy: -73.024 where: short stacking energy: -34.794 Base-Backbone interact. energy: -0.113 local terms energy: -70.598949 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -112.599998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.599998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.072841 (E_RNA) where: Base-Base interactions energy: -56.567 where: short stacking energy: -41.295 Base-Backbone interact. energy: -0.325 local terms energy: -59.181161 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -9.268 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -5.830 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -129.425329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.425329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.729723 (E_RNA) where: Base-Base interactions energy: -60.816 where: short stacking energy: -40.849 Base-Backbone interact. energy: 0.071 local terms energy: -72.983988 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 4.304 (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: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -265.539874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.539874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.720927 (E_RNA) where: Base-Base interactions energy: -181.841 where: short stacking energy: -80.999 Base-Backbone interact. energy: -0.045 local terms energy: -91.835000 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 8.181 (S_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: 470 Temperature: 0.950000 Total energy: -259.919974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.919974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.867626 (E_RNA) where: Base-Base interactions energy: -179.917 where: short stacking energy: -73.373 Base-Backbone interact. energy: -0.247 local terms energy: -84.703708 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 4.948 (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: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -241.240491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.240491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.601065 (E_RNA) where: Base-Base interactions energy: -154.929 where: short stacking energy: -84.908 Base-Backbone interact. energy: 0.513 local terms energy: -93.185621 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -238.735661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.735661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.939078 (E_RNA) where: Base-Base interactions energy: -157.338 where: short stacking energy: -77.587 Base-Backbone interact. energy: 0.593 local terms energy: -85.193738 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 3.203 (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: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -177.731195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.731195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.378880 (E_RNA) where: Base-Base interactions energy: -107.528 where: short stacking energy: -50.336 Base-Backbone interact. energy: -0.121 local terms energy: -72.730036 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -183.579177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.579177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.723727 (E_RNA) where: Base-Base interactions energy: -124.238 where: short stacking energy: -56.705 Base-Backbone interact. energy: 1.408 local terms energy: -63.893818 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -6.692 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: 470 Temperature: 1.200000 Total energy: -139.105104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.105104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.400296 (E_RNA) where: Base-Base interactions energy: -86.140 where: short stacking energy: -49.535 Base-Backbone interact. energy: -0.199 local terms energy: -56.061115 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: 0.959 tors. eta vs tors. theta energy: -3.508 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -133.430842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.430842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.269660 (E_RNA) where: Base-Base interactions energy: -62.826 where: short stacking energy: -49.677 Base-Backbone interact. energy: -0.320 local terms energy: -72.123952 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -7.166 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -119.797656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.797656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.231278 (E_RNA) where: Base-Base interactions energy: -55.251 where: short stacking energy: -40.507 Base-Backbone interact. energy: 0.645 local terms energy: -69.625517 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -104.547091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.547091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.631044 (E_RNA) where: Base-Base interactions energy: -41.621 where: short stacking energy: -23.026 Base-Backbone interact. energy: -0.838 local terms energy: -66.172217 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -271.184639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.184639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.973632 (E_RNA) where: Base-Base interactions energy: -182.619 where: short stacking energy: -87.275 Base-Backbone interact. energy: 0.473 local terms energy: -95.827810 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -255.500145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.500145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.039972 (E_RNA) where: Base-Base interactions energy: -172.435 where: short stacking energy: -68.168 Base-Backbone interact. energy: -0.334 local terms energy: -89.270427 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 6.540 (S_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: -254.056361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.056361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.353291 (E_RNA) where: Base-Base interactions energy: -168.737 where: short stacking energy: -90.452 Base-Backbone interact. energy: -0.725 local terms energy: -92.891553 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 8.297 (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: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -245.192664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.192664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.800544 (E_RNA) where: Base-Base interactions energy: -168.198 where: short stacking energy: -74.150 Base-Backbone interact. energy: -0.401 local terms energy: -82.201325 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -154.051668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.051668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.451030 (E_RNA) where: Base-Base interactions energy: -95.606 where: short stacking energy: -45.487 Base-Backbone interact. energy: -0.390 local terms energy: -59.454892 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -10.366 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -2.737 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: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -197.271018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.271018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.146560 (E_RNA) where: Base-Base interactions energy: -122.202 where: short stacking energy: -55.885 Base-Backbone interact. energy: -1.442 local terms energy: -80.502550 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 6.876 (S_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: -175.449409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.449409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.398762 (E_RNA) where: Base-Base interactions energy: -100.888 where: short stacking energy: -57.285 Base-Backbone interact. energy: -0.186 local terms energy: -76.324340 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -11.777 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: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -128.835279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.835279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.322541 (E_RNA) where: Base-Base interactions energy: -57.761 where: short stacking energy: -47.628 Base-Backbone interact. energy: -0.018 local terms energy: -72.543311 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -9.068 Dist. restrs. and SS energy: 1.487 (S_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: 471 Temperature: 1.300000 Total energy: -121.536876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.536876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.859348 (E_RNA) where: Base-Base interactions energy: -58.182 where: short stacking energy: -50.443 Base-Backbone interact. energy: -0.193 local terms energy: -69.484534 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -95.163298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.163298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.380653 (E_RNA) where: Base-Base interactions energy: -40.786 where: short stacking energy: -23.295 Base-Backbone interact. energy: -0.280 local terms energy: -60.314409 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -276.666118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.666118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.106508 (E_RNA) where: Base-Base interactions energy: -189.534 where: short stacking energy: -92.202 Base-Backbone interact. energy: -0.005 local terms energy: -92.567748 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 5.440 (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: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -263.758347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.758347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.817694 (E_RNA) where: Base-Base interactions energy: -180.662 where: short stacking energy: -92.030 Base-Backbone interact. energy: -0.194 local terms energy: -89.961697 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 7.059 (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: 472 Temperature: 1.000000 Total energy: -266.279630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.279630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.493196 (E_RNA) where: Base-Base interactions energy: -181.426 where: short stacking energy: -83.013 Base-Backbone interact. energy: -0.198 local terms energy: -90.869296 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -242.832344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.832344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.330735 (E_RNA) where: Base-Base interactions energy: -153.599 where: short stacking energy: -79.721 Base-Backbone interact. energy: -1.254 local terms energy: -94.477154 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. 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: -212.516579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.516579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.062605 (E_RNA) where: Base-Base interactions energy: -137.850 where: short stacking energy: -64.361 Base-Backbone interact. energy: -0.942 local terms energy: -78.271407 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 4.546 (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: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -146.295701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.295701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.360389 (E_RNA) where: Base-Base interactions energy: -79.774 where: short stacking energy: -58.220 Base-Backbone interact. energy: -0.102 local terms energy: -67.485041 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 1.065 (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: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -177.236222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.236222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.590898 (E_RNA) where: Base-Base interactions energy: -101.860 where: short stacking energy: -47.995 Base-Backbone interact. energy: -0.282 local terms energy: -78.448835 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -13.899 Dist. restrs. and SS energy: 3.355 (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: 472 Temperature: 1.250000 Total energy: -142.458193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.458193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.433258 (E_RNA) where: Base-Base interactions energy: -66.472 where: short stacking energy: -45.200 Base-Backbone interact. energy: -0.276 local terms energy: -79.685701 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -12.253 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -130.599971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.599971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.301879 (E_RNA) where: Base-Base interactions energy: -69.316 where: short stacking energy: -34.544 Base-Backbone interact. energy: -0.023 local terms energy: -64.962742 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: 0.489 Dist. restrs. and SS energy: 3.702 (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: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -109.830645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.830645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.055113 (E_RNA) where: Base-Base interactions energy: -57.229 where: short stacking energy: -39.798 Base-Backbone interact. energy: -0.449 local terms energy: -55.377365 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -285.289235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.289235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.279542 (E_RNA) where: Base-Base interactions energy: -193.942 where: short stacking energy: -91.179 Base-Backbone interact. energy: -0.214 local terms energy: -96.124055 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 4.990 (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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -278.830562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.830562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.643824 (E_RNA) where: Base-Base interactions energy: -191.951 where: short stacking energy: -81.146 Base-Backbone interact. energy: -0.458 local terms energy: -93.234466 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -256.750787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.750787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.164962 (E_RNA) where: Base-Base interactions energy: -170.007 where: short stacking energy: -81.324 Base-Backbone interact. energy: -0.760 local terms energy: -92.398260 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 6.414 (S_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: 473 Temperature: 1.050000 Total energy: -212.201484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.201484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.150663 (E_RNA) where: Base-Base interactions energy: -128.756 where: short stacking energy: -78.518 Base-Backbone interact. energy: -0.035 local terms energy: -87.360291 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -198.248350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.248350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.913252 (E_RNA) where: Base-Base interactions energy: -128.197 where: short stacking energy: -59.481 Base-Backbone interact. energy: 0.138 local terms energy: -73.854825 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -8.095 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -197.131657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.131657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.381700 (E_RNA) where: Base-Base interactions energy: -120.859 where: short stacking energy: -57.250 Base-Backbone interact. energy: 2.187 local terms energy: -79.710523 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -135.534524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.534524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.693263 (E_RNA) where: Base-Base interactions energy: -71.045 where: short stacking energy: -52.815 Base-Backbone interact. energy: -0.143 local terms energy: -66.505618 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -13.808 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: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -151.068087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.068087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.731270 (E_RNA) where: Base-Base interactions energy: -89.457 where: short stacking energy: -47.775 Base-Backbone interact. energy: 0.925 local terms energy: -65.199556 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -10.062 Dist. restrs. and SS energy: 2.663 (S_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: 473 Temperature: 1.300000 Total energy: -110.195345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.195345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.391142 (E_RNA) where: Base-Base interactions energy: -49.295 where: short stacking energy: -45.850 Base-Backbone interact. energy: 0.595 local terms energy: -68.690453 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -1.898 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -147.553291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.553291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.165783 (E_RNA) where: Base-Base interactions energy: -90.670 where: short stacking energy: -39.177 Base-Backbone interact. energy: 0.120 local terms energy: -59.615520 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 2.612 (S_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: 474 Temperature: 0.900000 Total energy: -283.639742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.639742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.338702 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -85.639 Base-Backbone interact. energy: -1.514 local terms energy: -94.871821 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 7.699 (S_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: 474 Temperature: 0.950000 Total energy: -276.304765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.304765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.895235 (E_RNA) where: Base-Base interactions energy: -182.839 where: short stacking energy: -82.887 Base-Backbone interact. energy: -0.133 local terms energy: -98.923593 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -248.897382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.897382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.115105 (E_RNA) where: Base-Base interactions energy: -167.133 where: short stacking energy: -79.976 Base-Backbone interact. energy: -0.252 local terms energy: -87.729600 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 6.218 (S_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: 474 Temperature: 1.050000 Total energy: -217.031307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.031307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.470069 (E_RNA) where: Base-Base interactions energy: -143.170 where: short stacking energy: -79.816 Base-Backbone interact. energy: -0.087 local terms energy: -82.212456 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 8.439 (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: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -207.524111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.524111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.191920 (E_RNA) where: Base-Base interactions energy: -150.352 where: short stacking energy: -72.092 Base-Backbone interact. energy: -0.960 local terms energy: -63.880137 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -8.239 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -169.172152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.172152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.932620 (E_RNA) where: Base-Base interactions energy: -97.987 where: short stacking energy: -56.115 Base-Backbone interact. energy: -0.113 local terms energy: -72.833308 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -13.643 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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -129.736373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.736373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.982022 (E_RNA) where: Base-Base interactions energy: -62.740 where: short stacking energy: -41.338 Base-Backbone interact. energy: 0.071 local terms energy: -70.312173 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -142.210014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.210014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.232096 (E_RNA) where: Base-Base interactions energy: -92.691 where: short stacking energy: -34.590 Base-Backbone interact. energy: 1.311 local terms energy: -53.852275 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: 1.150 Dist. restrs. and SS energy: 3.022 (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: 474 Temperature: 1.300000 Total energy: -150.957453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.957453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.056152 (E_RNA) where: Base-Base interactions energy: -84.157 where: short stacking energy: -48.004 Base-Backbone interact. energy: -0.678 local terms energy: -69.221732 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -101.290528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.290528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.160617 (E_RNA) where: Base-Base interactions energy: -47.525 where: short stacking energy: -35.140 Base-Backbone interact. energy: -0.218 local terms energy: -57.417038 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -0.418 Dist. restrs. and SS energy: 3.870 (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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -279.331787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.331787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.778568 (E_RNA) where: Base-Base interactions energy: -191.292 where: short stacking energy: -81.462 Base-Backbone interact. energy: -1.357 local terms energy: -92.129564 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 5.447 (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: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -263.772205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.772205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.471828 (E_RNA) where: Base-Base interactions energy: -176.915 where: short stacking energy: -82.192 Base-Backbone interact. energy: -0.407 local terms energy: -93.149872 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -261.289908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.289908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.834658 (E_RNA) where: Base-Base interactions energy: -184.931 where: short stacking energy: -80.754 Base-Backbone interact. energy: -1.015 local terms energy: -81.888811 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -206.549076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.549076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.311394 (E_RNA) where: Base-Base interactions energy: -128.415 where: short stacking energy: -57.230 Base-Backbone interact. energy: -0.111 local terms energy: -83.784637 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 5.762 (S_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: 475 Temperature: 1.100000 Total energy: -217.688540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.688540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.262712 (E_RNA) where: Base-Base interactions energy: -150.047 where: short stacking energy: -76.519 Base-Backbone interact. energy: -0.283 local terms energy: -72.932507 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 5.574 (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: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -198.572720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.572720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.347874 (E_RNA) where: Base-Base interactions energy: -123.290 where: short stacking energy: -67.261 Base-Backbone interact. energy: 1.014 local terms energy: -81.071828 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 4.775 (S_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: -144.488096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.488096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.566752 (E_RNA) where: Base-Base interactions energy: -66.905 where: short stacking energy: -46.135 Base-Backbone interact. energy: -0.130 local terms energy: -80.532168 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -147.194967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.194967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.236067 (E_RNA) where: Base-Base interactions energy: -91.896 where: short stacking energy: -44.618 Base-Backbone interact. energy: -0.018 local terms energy: -63.322105 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -2.053 Dist. restrs. and SS energy: 8.041 (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: 475 Temperature: 1.300000 Total energy: -161.290839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.290839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.916383 (E_RNA) where: Base-Base interactions energy: -94.740 where: short stacking energy: -53.253 Base-Backbone interact. energy: -1.038 local terms energy: -69.138157 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 3.626 (S_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: 475 Temperature: 1.350000 Total energy: -103.450000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.450000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.102834 (E_RNA) where: Base-Base interactions energy: -52.971 where: short stacking energy: -37.943 Base-Backbone interact. energy: -0.125 local terms energy: -53.006988 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -273.158658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.158658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.920043 (E_RNA) where: Base-Base interactions energy: -182.165 where: short stacking energy: -88.383 Base-Backbone interact. energy: -0.865 local terms energy: -94.889563 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -269.052608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.052608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.407193 (E_RNA) where: Base-Base interactions energy: -172.773 where: short stacking energy: -83.477 Base-Backbone interact. energy: -0.181 local terms energy: -102.454027 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 6.355 (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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -205.257155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.257155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.768957 (E_RNA) where: Base-Base interactions energy: -133.166 where: short stacking energy: -60.524 Base-Backbone interact. energy: -0.665 local terms energy: -75.937960 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 4.512 (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: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -270.400125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.400125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.665516 (E_RNA) where: Base-Base interactions energy: -191.810 where: short stacking energy: -85.367 Base-Backbone interact. energy: -0.405 local terms energy: -84.449752 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: 6.265 (S_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: 476 Temperature: 1.100000 Total energy: -204.661815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.661815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.950915 (E_RNA) where: Base-Base interactions energy: -124.793 where: short stacking energy: -67.540 Base-Backbone interact. energy: -0.862 local terms energy: -83.296324 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 4.289 (S_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: 476 Temperature: 1.150000 Total energy: -204.833757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.833757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.687345 (E_RNA) where: Base-Base interactions energy: -128.863 where: short stacking energy: -56.299 Base-Backbone interact. energy: 0.629 local terms energy: -78.453272 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -12.428 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: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -157.876572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.876572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.987984 (E_RNA) where: Base-Base interactions energy: -98.800 where: short stacking energy: -50.764 Base-Backbone interact. energy: -0.196 local terms energy: -61.991631 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 3.111 (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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -119.701166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.701166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.817204 (E_RNA) where: Base-Base interactions energy: -53.994 where: short stacking energy: -39.231 Base-Backbone interact. energy: -0.430 local terms energy: -68.393720 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -9.536 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -166.990606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.990606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.619480 (E_RNA) where: Base-Base interactions energy: -100.336 where: short stacking energy: -52.042 Base-Backbone interact. energy: -0.070 local terms energy: -69.213437 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -9.145 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: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -100.303991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.303991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.911802 (E_RNA) where: Base-Base interactions energy: -56.525 where: short stacking energy: -32.921 Base-Backbone interact. energy: -0.738 local terms energy: -44.649519 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -5.926 flat angles P-C4'-P energy: -1.732 tors. eta vs tors. theta energy: -1.857 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -278.282789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.282789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.208212 (E_RNA) where: Base-Base interactions energy: -186.942 where: short stacking energy: -87.476 Base-Backbone interact. energy: -0.327 local terms energy: -98.939367 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 7.925 (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: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -254.950918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.950918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.149822 (E_RNA) where: Base-Base interactions energy: -178.746 where: short stacking energy: -78.916 Base-Backbone interact. energy: -0.981 local terms energy: -81.423528 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -13.758 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -205.106063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.106063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.433120 (E_RNA) where: Base-Base interactions energy: -137.703 where: short stacking energy: -63.326 Base-Backbone interact. energy: -1.060 local terms energy: -70.670183 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -251.402721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.402721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.642142 (E_RNA) where: Base-Base interactions energy: -174.314 where: short stacking energy: -68.367 Base-Backbone interact. energy: 0.287 local terms energy: -83.615431 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 6.239 (S_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: 477 Temperature: 1.100000 Total energy: -218.780472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.780472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.737754 (E_RNA) where: Base-Base interactions energy: -140.792 where: short stacking energy: -80.149 Base-Backbone interact. energy: -0.117 local terms energy: -83.828032 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -18.467 Dist. restrs. and SS energy: 5.957 (S_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: 477 Temperature: 1.150000 Total energy: -199.484843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.484843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.397517 (E_RNA) where: Base-Base interactions energy: -124.410 where: short stacking energy: -60.196 Base-Backbone interact. energy: 2.725 local terms energy: -79.713137 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -168.400219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.400219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.379263 (E_RNA) where: Base-Base interactions energy: -112.967 where: short stacking energy: -42.859 Base-Backbone interact. energy: 0.405 local terms energy: -56.817433 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: 0.769 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -163.255319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.255319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.177287 (E_RNA) where: Base-Base interactions energy: -100.091 where: short stacking energy: -65.050 Base-Backbone interact. energy: -0.859 local terms energy: -69.227720 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 6.922 (S_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: -118.083811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.083811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.880367 (E_RNA) where: Base-Base interactions energy: -64.939 where: short stacking energy: -41.996 Base-Backbone interact. energy: -0.247 local terms energy: -58.694162 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 5.797 (S_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: 477 Temperature: 1.350000 Total energy: -106.989253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.989253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.397388 (E_RNA) where: Base-Base interactions energy: -52.888 where: short stacking energy: -38.937 Base-Backbone interact. energy: -0.354 local terms energy: -56.156142 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -10.655 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -6.936 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -269.446294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.446294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.087076 (E_RNA) where: Base-Base interactions energy: -187.968 where: short stacking energy: -95.474 Base-Backbone interact. energy: -0.375 local terms energy: -87.744138 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 6.641 (S_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: 478 Temperature: 0.950000 Total energy: -269.356284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.356284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.995859 (E_RNA) where: Base-Base interactions energy: -186.827 where: short stacking energy: -90.571 Base-Backbone interact. energy: -1.373 local terms energy: -87.796057 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 6.640 (S_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: 478 Temperature: 1.000000 Total energy: -261.695305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.695305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.514985 (E_RNA) where: Base-Base interactions energy: -182.302 where: short stacking energy: -81.396 Base-Backbone interact. energy: -0.416 local terms energy: -82.797015 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. 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: -198.591951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.591951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.767527 (E_RNA) where: Base-Base interactions energy: -122.359 where: short stacking energy: -51.778 Base-Backbone interact. energy: 0.002 local terms energy: -82.410426 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: 6.176 (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: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -246.199748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.199748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.851796 (E_RNA) where: Base-Base interactions energy: -156.080 where: short stacking energy: -83.632 Base-Backbone interact. energy: -0.725 local terms energy: -95.046803 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 5.652 (S_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: 478 Temperature: 1.150000 Total energy: -191.308502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.308502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.203212 (E_RNA) where: Base-Base interactions energy: -122.265 where: short stacking energy: -64.546 Base-Backbone interact. energy: -0.172 local terms energy: -70.765785 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -11.924 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: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -180.881137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.881137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.881616 (E_RNA) where: Base-Base interactions energy: -97.373 where: short stacking energy: -51.553 Base-Backbone interact. energy: -0.114 local terms energy: -86.394910 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -155.321211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.321211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.074781 (E_RNA) where: Base-Base interactions energy: -87.324 where: short stacking energy: -43.854 Base-Backbone interact. energy: -0.348 local terms energy: -73.402208 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 5.754 (S_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: 478 Temperature: 1.300000 Total energy: -129.922340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.922340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.363802 (E_RNA) where: Base-Base interactions energy: -69.131 where: short stacking energy: -51.620 Base-Backbone interact. energy: -0.725 local terms energy: -65.508621 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -101.184219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.184219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.111020 (E_RNA) where: Base-Base interactions energy: -49.727 where: short stacking energy: -36.177 Base-Backbone interact. energy: -0.062 local terms energy: -57.321956 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: 2.026 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -274.631407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.631407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.120589 (E_RNA) where: Base-Base interactions energy: -189.586 where: short stacking energy: -94.147 Base-Backbone interact. energy: -0.941 local terms energy: -90.593171 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -264.922554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.922554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.691321 (E_RNA) where: Base-Base interactions energy: -181.820 where: short stacking energy: -73.844 Base-Backbone interact. energy: -1.583 local terms energy: -87.287719 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 5.769 (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: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -242.638104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.638104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.868055 (E_RNA) where: Base-Base interactions energy: -165.661 where: short stacking energy: -68.466 Base-Backbone interact. energy: 1.092 local terms energy: -84.299510 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -234.274583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.274583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.192054 (E_RNA) where: Base-Base interactions energy: -151.072 where: short stacking energy: -79.846 Base-Backbone interact. energy: -0.480 local terms energy: -87.640495 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. 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: -207.396695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.396695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.606961 (E_RNA) where: Base-Base interactions energy: -137.003 where: short stacking energy: -61.103 Base-Backbone interact. energy: 0.514 local terms energy: -76.117756 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 5.210 (S_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: -199.588895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.588895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.128476 (E_RNA) where: Base-Base interactions energy: -121.357 where: short stacking energy: -74.260 Base-Backbone interact. energy: -0.409 local terms energy: -82.361731 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 4.540 (S_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: 479 Temperature: 1.200000 Total energy: -178.955480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.955480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.471912 (E_RNA) where: Base-Base interactions energy: -108.711 where: short stacking energy: -50.647 Base-Backbone interact. energy: 1.483 local terms energy: -77.243957 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -149.288007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.288007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.992529 (E_RNA) where: Base-Base interactions energy: -82.458 where: short stacking energy: -32.768 Base-Backbone interact. energy: -0.424 local terms energy: -67.110839 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -3.811 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -122.205375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.205375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.342439 (E_RNA) where: Base-Base interactions energy: -61.368 where: short stacking energy: -50.873 Base-Backbone interact. energy: -0.163 local terms energy: -66.811269 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -10.871 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -122.037962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.037962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.553270 (E_RNA) where: Base-Base interactions energy: -58.750 where: short stacking energy: -35.642 Base-Backbone interact. energy: -0.304 local terms energy: -67.498481 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 4.515 (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: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -273.012328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.012328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.043655 (E_RNA) where: Base-Base interactions energy: -182.255 where: short stacking energy: -76.295 Base-Backbone interact. energy: -0.858 local terms energy: -96.930757 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -269.775316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.775316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.634147 (E_RNA) where: Base-Base interactions energy: -183.624 where: short stacking energy: -85.347 Base-Backbone interact. energy: 0.454 local terms energy: -93.464146 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 6.859 (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: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -226.257231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.257231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.849886 (E_RNA) where: Base-Base interactions energy: -151.204 where: short stacking energy: -64.779 Base-Backbone interact. energy: 0.788 local terms energy: -85.434332 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 9.593 (S_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: 480 Temperature: 1.050000 Total energy: -242.847466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.847466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.996366 (E_RNA) where: Base-Base interactions energy: -164.571 where: short stacking energy: -60.063 Base-Backbone interact. energy: 0.269 local terms energy: -82.694376 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 4.149 (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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -210.564890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.564890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.072209 (E_RNA) where: Base-Base interactions energy: -137.560 where: short stacking energy: -75.142 Base-Backbone interact. energy: -0.083 local terms energy: -77.429609 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 4.507 (S_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: -194.541762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.541762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.630895 (E_RNA) where: Base-Base interactions energy: -125.456 where: short stacking energy: -61.222 Base-Backbone interact. energy: -0.142 local terms energy: -75.032238 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 6.089 (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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -180.029791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.029791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.650180 (E_RNA) where: Base-Base interactions energy: -109.525 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.162 local terms energy: -72.962912 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -11.856 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: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -124.355440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.355440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.910064 (E_RNA) where: Base-Base interactions energy: -62.465 where: short stacking energy: -46.779 Base-Backbone interact. energy: -0.343 local terms energy: -63.102068 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -3.610 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: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -111.226272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.226272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.927065 (E_RNA) where: Base-Base interactions energy: -50.562 where: short stacking energy: -35.768 Base-Backbone interact. energy: -0.095 local terms energy: -65.270145 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -111.795737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.795737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.552009 (E_RNA) where: Base-Base interactions energy: -52.449 where: short stacking energy: -45.237 Base-Backbone interact. energy: 0.307 local terms energy: -66.410496 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -273.757042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.757042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.554555 (E_RNA) where: Base-Base interactions energy: -193.325 where: short stacking energy: -83.503 Base-Backbone interact. energy: -1.071 local terms energy: -85.158482 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -278.920007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.920007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.925011 (E_RNA) where: Base-Base interactions energy: -196.833 where: short stacking energy: -87.579 Base-Backbone interact. energy: -0.972 local terms energy: -87.120495 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 6.005 (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: 481 Temperature: 1.000000 Total energy: -225.196138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.196138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.546114 (E_RNA) where: Base-Base interactions energy: -149.779 where: short stacking energy: -73.654 Base-Backbone interact. energy: -0.811 local terms energy: -83.955824 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 9.350 (S_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: 481 Temperature: 1.050000 Total energy: -248.129157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.129157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.097244 (E_RNA) where: Base-Base interactions energy: -171.250 where: short stacking energy: -80.461 Base-Backbone interact. energy: -0.384 local terms energy: -83.463286 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -203.149445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.149445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.696406 (E_RNA) where: Base-Base interactions energy: -133.771 where: short stacking energy: -63.282 Base-Backbone interact. energy: 3.377 local terms energy: -76.302863 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -201.116379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.116379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.571785 (E_RNA) where: Base-Base interactions energy: -132.045 where: short stacking energy: -54.797 Base-Backbone interact. energy: -0.307 local terms energy: -72.220114 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 3.455 (S_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: 481 Temperature: 1.200000 Total energy: -177.416451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.416451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.464634 (E_RNA) where: Base-Base interactions energy: -119.335 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.486 local terms energy: -61.644207 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -5.789 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -101.687192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.687192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.182106 (E_RNA) where: Base-Base interactions energy: -42.917 where: short stacking energy: -35.249 Base-Backbone interact. energy: 0.759 local terms energy: -65.023912 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -131.616763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.616763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.659816 (E_RNA) where: Base-Base interactions energy: -76.120 where: short stacking energy: -43.208 Base-Backbone interact. energy: -0.293 local terms energy: -66.246155 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 11.043 (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: 481 Temperature: 1.350000 Total energy: -124.405484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.405484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.367926 (E_RNA) where: Base-Base interactions energy: -71.068 where: short stacking energy: -31.524 Base-Backbone interact. energy: -0.316 local terms energy: -58.983698 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 5.962 (S_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: 482 Temperature: 0.900000 Total energy: -267.229781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.229781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.963419 (E_RNA) where: Base-Base interactions energy: -188.939 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.580 local terms energy: -86.444423 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -254.658964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.658964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.624126 (E_RNA) where: Base-Base interactions energy: -179.074 where: short stacking energy: -84.078 Base-Backbone interact. energy: -1.078 local terms energy: -80.472824 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 5.965 (S_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: 482 Temperature: 1.000000 Total energy: -260.068237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.068237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.816664 (E_RNA) where: Base-Base interactions energy: -180.148 where: short stacking energy: -82.071 Base-Backbone interact. energy: -0.415 local terms energy: -86.253601 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 6.748 (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: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -228.757928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.757928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.788898 (E_RNA) where: Base-Base interactions energy: -156.053 where: short stacking energy: -79.331 Base-Backbone interact. energy: -0.856 local terms energy: -76.880502 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 5.031 (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: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -212.475002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.475002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.905254 (E_RNA) where: Base-Base interactions energy: -137.810 where: short stacking energy: -66.290 Base-Backbone interact. energy: -0.028 local terms energy: -78.066456 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 3.430 (S_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: 482 Temperature: 1.150000 Total energy: -197.900027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.900027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.626079 (E_RNA) where: Base-Base interactions energy: -134.433 where: short stacking energy: -57.329 Base-Backbone interact. energy: -0.644 local terms energy: -63.549738 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -3.819 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.726 (S_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: 482 Temperature: 1.200000 Total energy: -189.035414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.035414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.605482 (E_RNA) where: Base-Base interactions energy: -123.084 where: short stacking energy: -57.533 Base-Backbone interact. energy: -0.233 local terms energy: -68.288848 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 2.570 (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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -131.837739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.837739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.248011 (E_RNA) where: Base-Base interactions energy: -68.184 where: short stacking energy: -45.136 Base-Backbone interact. energy: 0.055 local terms energy: -66.119114 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -6.973 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: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -137.005832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.005832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.979821 (E_RNA) where: Base-Base interactions energy: -78.811 where: short stacking energy: -47.505 Base-Backbone interact. energy: -0.646 local terms energy: -60.522787 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -8.942 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 2.974 (S_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: 482 Temperature: 1.350000 Total energy: -116.374289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.374289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.211840 (E_RNA) where: Base-Base interactions energy: -59.434 where: short stacking energy: -36.239 Base-Backbone interact. energy: -0.120 local terms energy: -59.658304 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -0.711 Dist. restrs. and SS energy: 2.838 (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: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -285.420484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.420484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.416504 (E_RNA) where: Base-Base interactions energy: -201.542 where: short stacking energy: -83.949 Base-Backbone interact. energy: -0.362 local terms energy: -91.513189 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 7.996 (S_DIST_RNA) chem. 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: -246.813460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.813460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.089202 (E_RNA) where: Base-Base interactions energy: -176.228 where: short stacking energy: -76.056 Base-Backbone interact. energy: -0.423 local terms energy: -77.438572 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 7.276 (S_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: 483 Temperature: 1.000000 Total energy: -253.198039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.198039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.240076 (E_RNA) where: Base-Base interactions energy: -176.773 where: short stacking energy: -86.946 Base-Backbone interact. energy: -1.936 local terms energy: -81.530910 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -226.545306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.545306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.653292 (E_RNA) where: Base-Base interactions energy: -143.673 where: short stacking energy: -71.935 Base-Backbone interact. energy: -0.160 local terms energy: -87.820052 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -194.435760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.435760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.108684 (E_RNA) where: Base-Base interactions energy: -114.523 where: short stacking energy: -41.044 Base-Backbone interact. energy: 0.870 local terms energy: -82.455438 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -189.344693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.344693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.780097 (E_RNA) where: Base-Base interactions energy: -125.620 where: short stacking energy: -52.513 Base-Backbone interact. energy: -0.156 local terms energy: -68.004261 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 4.435 (S_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: 483 Temperature: 1.200000 Total energy: -203.088803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.088803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.536236 (E_RNA) where: Base-Base interactions energy: -136.490 where: short stacking energy: -64.202 Base-Backbone interact. energy: -0.277 local terms energy: -68.769246 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -141.966543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.966543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.920241 (E_RNA) where: Base-Base interactions energy: -81.723 where: short stacking energy: -45.070 Base-Backbone interact. energy: -0.632 local terms energy: -64.565764 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 4.954 (S_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: 483 Temperature: 1.300000 Total energy: -117.377309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.377309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.051544 (E_RNA) where: Base-Base interactions energy: -60.498 where: short stacking energy: -44.077 Base-Backbone interact. energy: -0.525 local terms energy: -58.028359 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -2.713 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: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -110.245023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.245023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.634645 (E_RNA) where: Base-Base interactions energy: -47.961 where: short stacking energy: -34.302 Base-Backbone interact. energy: -0.299 local terms energy: -64.374606 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 2.390 (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: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -275.244423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.244423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.591304 (E_RNA) where: Base-Base interactions energy: -195.920 where: short stacking energy: -85.809 Base-Backbone interact. energy: 0.212 local terms energy: -86.883229 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 7.347 (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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -253.891343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.891343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.160043 (E_RNA) where: Base-Base interactions energy: -174.198 where: short stacking energy: -74.309 Base-Backbone interact. energy: -0.247 local terms energy: -86.714707 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 7.269 (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: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -263.149256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.149256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.366771 (E_RNA) where: Base-Base interactions energy: -183.198 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.519 local terms energy: -86.649404 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -237.365651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.365651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.248687 (E_RNA) where: Base-Base interactions energy: -149.307 where: short stacking energy: -84.243 Base-Backbone interact. energy: 0.343 local terms energy: -95.284490 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -187.410388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.410388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.638356 (E_RNA) where: Base-Base interactions energy: -117.060 where: short stacking energy: -58.229 Base-Backbone interact. energy: 0.038 local terms energy: -72.617144 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -10.283 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: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -188.034625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.034625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.614020 (E_RNA) where: Base-Base interactions energy: -122.683 where: short stacking energy: -51.085 Base-Backbone interact. energy: -0.748 local terms energy: -66.182775 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -182.336557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.336557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.027548 (E_RNA) where: Base-Base interactions energy: -107.783 where: short stacking energy: -73.983 Base-Backbone interact. energy: -0.098 local terms energy: -76.147120 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -144.666054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.666054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.318859 (E_RNA) where: Base-Base interactions energy: -98.672 where: short stacking energy: -41.440 Base-Backbone interact. energy: -1.037 local terms energy: -51.609559 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -8.223 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 6.653 (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: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -115.189156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.189156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.336062 (E_RNA) where: Base-Base interactions energy: -57.503 where: short stacking energy: -35.520 Base-Backbone interact. energy: -0.073 local terms energy: -59.759969 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -6.070 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: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -103.703000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.703000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.334517 (E_RNA) where: Base-Base interactions energy: -43.223 where: short stacking energy: -33.227 Base-Backbone interact. energy: 0.540 local terms energy: -64.650904 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 3.632 (S_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: 485 Temperature: 0.900000 Total energy: -280.856595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.856595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.337135 (E_RNA) where: Base-Base interactions energy: -196.671 where: short stacking energy: -81.691 Base-Backbone interact. energy: -1.079 local terms energy: -89.587222 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -262.581545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.581545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.188992 (E_RNA) where: Base-Base interactions energy: -189.054 where: short stacking energy: -84.889 Base-Backbone interact. energy: 0.375 local terms energy: -80.510559 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -254.832717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.832717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.448208 (E_RNA) where: Base-Base interactions energy: -187.426 where: short stacking energy: -82.335 Base-Backbone interact. energy: -0.246 local terms energy: -75.776337 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 8.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -227.877412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.877412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.964345 (E_RNA) where: Base-Base interactions energy: -144.556 where: short stacking energy: -83.111 Base-Backbone interact. energy: -0.240 local terms energy: -89.167745 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 6.087 (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: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -193.436491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.436491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.845266 (E_RNA) where: Base-Base interactions energy: -105.764 where: short stacking energy: -65.348 Base-Backbone interact. energy: -0.420 local terms energy: -89.661625 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -193.843716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.843716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.743521 (E_RNA) where: Base-Base interactions energy: -117.465 where: short stacking energy: -59.080 Base-Backbone interact. energy: -0.210 local terms energy: -79.068741 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -11.494 Dist. restrs. and SS energy: 2.900 (S_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: 485 Temperature: 1.200000 Total energy: -183.633642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.633642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.662710 (E_RNA) where: Base-Base interactions energy: -119.582 where: short stacking energy: -57.540 Base-Backbone interact. energy: 0.327 local terms energy: -71.407948 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -149.223454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.223454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.529669 (E_RNA) where: Base-Base interactions energy: -86.990 where: short stacking energy: -52.449 Base-Backbone interact. energy: -0.503 local terms energy: -68.036403 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -9.965 Dist. restrs. and SS energy: 6.306 (S_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: 485 Temperature: 1.300000 Total energy: -115.134843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.134843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.012599 (E_RNA) where: Base-Base interactions energy: -61.553 where: short stacking energy: -42.455 Base-Backbone interact. energy: 0.059 local terms energy: -55.518721 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -9.890 Dist. restrs. and SS energy: 1.878 (S_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: 485 Temperature: 1.350000 Total energy: -106.022035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.022035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.305814 (E_RNA) where: Base-Base interactions energy: -54.832 where: short stacking energy: -33.123 Base-Backbone interact. energy: 1.590 local terms energy: -56.063857 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: 0.907 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -260.679635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.679635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.627791 (E_RNA) where: Base-Base interactions energy: -182.041 where: short stacking energy: -69.314 Base-Backbone interact. energy: -1.930 local terms energy: -83.656819 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 6.948 (S_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: 486 Temperature: 0.950000 Total energy: -271.575891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.575891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.684761 (E_RNA) where: Base-Base interactions energy: -184.072 where: short stacking energy: -85.582 Base-Backbone interact. energy: 0.270 local terms energy: -94.882154 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -277.051325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.051325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.715569 (E_RNA) where: Base-Base interactions energy: -194.393 where: short stacking energy: -82.734 Base-Backbone interact. energy: -0.267 local terms energy: -91.054983 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 8.664 (S_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: -241.685508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.685508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.010036 (E_RNA) where: Base-Base interactions energy: -152.994 where: short stacking energy: -83.010 Base-Backbone interact. energy: -0.322 local terms energy: -93.693605 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -195.070071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.070071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.313212 (E_RNA) where: Base-Base interactions energy: -123.223 where: short stacking energy: -70.343 Base-Backbone interact. energy: -0.371 local terms energy: -76.718895 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -184.010704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.010704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.287501 (E_RNA) where: Base-Base interactions energy: -120.010 where: short stacking energy: -51.955 Base-Backbone interact. energy: -0.942 local terms energy: -65.335899 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 2.277 (S_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: 486 Temperature: 1.200000 Total energy: -166.823279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.823279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.484714 (E_RNA) where: Base-Base interactions energy: -108.009 where: short stacking energy: -55.159 Base-Backbone interact. energy: -0.129 local terms energy: -62.346836 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -126.736550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.736550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.705570 (E_RNA) where: Base-Base interactions energy: -62.008 where: short stacking energy: -41.173 Base-Backbone interact. energy: 0.068 local terms energy: -66.765212 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -10.801 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: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -137.273296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.273296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.146656 (E_RNA) where: Base-Base interactions energy: -78.193 where: short stacking energy: -54.091 Base-Backbone interact. energy: -0.915 local terms energy: -61.038369 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -95.005404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.005404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.826207 (E_RNA) where: Base-Base interactions energy: -46.855 where: short stacking energy: -28.794 Base-Backbone interact. energy: -1.540 local terms energy: -55.430722 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -9.589 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: 3.285 Dist. restrs. and SS energy: 8.821 (S_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: 487 Temperature: 0.900000 Total energy: -262.854814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.854814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.024229 (E_RNA) where: Base-Base interactions energy: -180.665 where: short stacking energy: -80.764 Base-Backbone interact. energy: -0.214 local terms energy: -88.145124 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 6.169 (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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -277.951519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.951519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.630683 (E_RNA) where: Base-Base interactions energy: -194.008 where: short stacking energy: -83.315 Base-Backbone interact. energy: -1.121 local terms energy: -90.501797 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -264.430286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.430286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.695104 (E_RNA) where: Base-Base interactions energy: -181.787 where: short stacking energy: -80.027 Base-Backbone interact. energy: -0.596 local terms energy: -88.312571 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 6.265 (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: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -240.837811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.837811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.285537 (E_RNA) where: Base-Base interactions energy: -157.083 where: short stacking energy: -88.658 Base-Backbone interact. energy: -0.373 local terms energy: -88.829807 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -203.471281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.471281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.557023 (E_RNA) where: Base-Base interactions energy: -118.223 where: short stacking energy: -69.473 Base-Backbone interact. energy: -0.287 local terms energy: -87.046804 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -14.013 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: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -164.415127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.415127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.663303 (E_RNA) where: Base-Base interactions energy: -91.019 where: short stacking energy: -45.070 Base-Backbone interact. energy: -0.053 local terms energy: -77.591604 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -9.116 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -180.688736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.688736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.717842 (E_RNA) where: Base-Base interactions energy: -114.619 where: short stacking energy: -69.972 Base-Backbone interact. energy: -0.066 local terms energy: -72.032674 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -138.143246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.143246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.739334 (E_RNA) where: Base-Base interactions energy: -74.243 where: short stacking energy: -48.168 Base-Backbone interact. energy: -0.071 local terms energy: -68.425644 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -9.604 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -118.025168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.025168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.467013 (E_RNA) where: Base-Base interactions energy: -50.097 where: short stacking energy: -34.713 Base-Backbone interact. energy: -0.120 local terms energy: -70.249760 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -3.210 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: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -124.583997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.583997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.375234 (E_RNA) where: Base-Base interactions energy: -66.567 where: short stacking energy: -38.184 Base-Backbone interact. energy: -0.853 local terms energy: -60.955728 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 3.791 (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: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -276.598617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.598617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.628666 (E_RNA) where: Base-Base interactions energy: -196.273 where: short stacking energy: -83.284 Base-Backbone interact. energy: 0.326 local terms energy: -87.681751 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 7.030 (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: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -253.474861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.474861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.286619 (E_RNA) where: Base-Base interactions energy: -181.984 where: short stacking energy: -72.886 Base-Backbone interact. energy: -1.144 local terms energy: -77.158714 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -246.891391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.891391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.036845 (E_RNA) where: Base-Base interactions energy: -152.778 where: short stacking energy: -87.331 Base-Backbone interact. energy: -0.008 local terms energy: -103.251200 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 9.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -250.300643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.300643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.258559 (E_RNA) where: Base-Base interactions energy: -183.960 where: short stacking energy: -71.670 Base-Backbone interact. energy: 0.463 local terms energy: -73.761317 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -210.310030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.310030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.476545 (E_RNA) where: Base-Base interactions energy: -130.951 where: short stacking energy: -68.106 Base-Backbone interact. energy: 0.821 local terms energy: -81.346101 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -153.272893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.272893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.266173 (E_RNA) where: Base-Base interactions energy: -87.702 where: short stacking energy: -45.982 Base-Backbone interact. energy: -1.338 local terms energy: -70.226156 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 5.993 (S_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: -183.936125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.936125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.542941 (E_RNA) where: Base-Base interactions energy: -112.533 where: short stacking energy: -58.330 Base-Backbone interact. energy: -0.180 local terms energy: -79.829585 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -125.063421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.063421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.743892 (E_RNA) where: Base-Base interactions energy: -46.052 where: short stacking energy: -36.379 Base-Backbone interact. energy: -0.192 local terms energy: -81.499790 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -9.306 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: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -142.385627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.385627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.549691 (E_RNA) where: Base-Base interactions energy: -87.122 where: short stacking energy: -53.943 Base-Backbone interact. energy: -1.367 local terms energy: -62.061392 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -2.954 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -128.277773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.277773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.833861 (E_RNA) where: Base-Base interactions energy: -70.368 where: short stacking energy: -39.908 Base-Backbone interact. energy: 0.315 local terms energy: -62.781019 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -291.184334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.184334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.412013 (E_RNA) where: Base-Base interactions energy: -205.792 where: short stacking energy: -91.247 Base-Backbone interact. energy: -0.478 local terms energy: -93.142422 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 8.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -253.685545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.685545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.047922 (E_RNA) where: Base-Base interactions energy: -165.348 where: short stacking energy: -87.108 Base-Backbone interact. energy: -0.620 local terms energy: -94.079810 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -254.424501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.424501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.704961 (E_RNA) where: Base-Base interactions energy: -177.671 where: short stacking energy: -73.904 Base-Backbone interact. energy: 0.997 local terms energy: -83.031048 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 5.280 (S_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: 489 Temperature: 1.050000 Total energy: -251.254301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.254301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.500066 (E_RNA) where: Base-Base interactions energy: -167.200 where: short stacking energy: -65.941 Base-Backbone interact. energy: -0.443 local terms energy: -88.857036 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -202.756677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.756677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.390073 (E_RNA) where: Base-Base interactions energy: -131.627 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.014 local terms energy: -73.749632 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -20.495 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: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -197.129512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.129512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.115963 (E_RNA) where: Base-Base interactions energy: -135.376 where: short stacking energy: -67.782 Base-Backbone interact. energy: 0.491 local terms energy: -70.230797 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 7.986 (S_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: 489 Temperature: 1.200000 Total energy: -170.480815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.480815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.273178 (E_RNA) where: Base-Base interactions energy: -100.665 where: short stacking energy: -55.951 Base-Backbone interact. energy: -0.253 local terms energy: -72.355054 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -139.547269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.547269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.476422 (E_RNA) where: Base-Base interactions energy: -75.269 where: short stacking energy: -40.376 Base-Backbone interact. energy: -0.245 local terms energy: -74.961860 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: 10.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -118.605130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.605130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.999535 (E_RNA) where: Base-Base interactions energy: -61.554 where: short stacking energy: -44.450 Base-Backbone interact. energy: -0.057 local terms energy: -60.388218 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 3.394 (S_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: 489 Temperature: 1.350000 Total energy: -107.066807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.066807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.018089 (E_RNA) where: Base-Base interactions energy: -52.555 where: short stacking energy: -38.974 Base-Backbone interact. energy: -1.452 local terms energy: -57.011420 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -278.827536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.827536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.604924 (E_RNA) where: Base-Base interactions energy: -192.837 where: short stacking energy: -83.096 Base-Backbone interact. energy: -0.666 local terms energy: -93.102320 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 7.777 (S_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: 490 Temperature: 0.950000 Total energy: -238.306868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.306868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.006322 (E_RNA) where: Base-Base interactions energy: -146.839 where: short stacking energy: -74.100 Base-Backbone interact. energy: 0.425 local terms energy: -98.592862 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 6.699 (S_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: 490 Temperature: 1.000000 Total energy: -274.211161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.211161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.270142 (E_RNA) where: Base-Base interactions energy: -197.701 where: short stacking energy: -79.768 Base-Backbone interact. energy: 0.277 local terms energy: -82.846715 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 6.059 (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: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -231.172164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.172164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.364973 (E_RNA) where: Base-Base interactions energy: -153.008 where: short stacking energy: -67.804 Base-Backbone interact. energy: -0.105 local terms energy: -85.252125 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. 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: -209.269338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.269338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.931796 (E_RNA) where: Base-Base interactions energy: -129.239 where: short stacking energy: -79.161 Base-Backbone interact. energy: -0.223 local terms energy: -85.469934 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -175.606086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.606086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.934279 (E_RNA) where: Base-Base interactions energy: -97.689 where: short stacking energy: -54.365 Base-Backbone interact. energy: -0.192 local terms energy: -79.053517 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -134.419317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.419317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.604169 (E_RNA) where: Base-Base interactions energy: -73.182 where: short stacking energy: -40.703 Base-Backbone interact. energy: 0.558 local terms energy: -64.979545 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 3.185 (S_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: 490 Temperature: 1.250000 Total energy: -107.671593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.671593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.689664 (E_RNA) where: Base-Base interactions energy: -34.740 where: short stacking energy: -29.191 Base-Backbone interact. energy: -0.180 local terms energy: -76.769185 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -177.264983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.264983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.305578 (E_RNA) where: Base-Base interactions energy: -111.277 where: short stacking energy: -46.867 Base-Backbone interact. energy: 0.436 local terms energy: -72.464945 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 6.041 (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: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -107.808079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.808079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.697820 (E_RNA) where: Base-Base interactions energy: -55.903 where: short stacking energy: -40.591 Base-Backbone interact. energy: -0.011 local terms energy: -54.784266 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -10.191 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -268.438711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.438711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.761660 (E_RNA) where: Base-Base interactions energy: -178.957 where: short stacking energy: -83.227 Base-Backbone interact. energy: -0.421 local terms energy: -95.383822 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 6.323 (S_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: 491 Temperature: 0.950000 Total energy: -271.933103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.933103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.305949 (E_RNA) where: Base-Base interactions energy: -185.773 where: short stacking energy: -79.783 Base-Backbone interact. energy: -0.563 local terms energy: -91.969053 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 6.373 (S_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: 491 Temperature: 1.000000 Total energy: -238.201203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.201203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.141744 (E_RNA) where: Base-Base interactions energy: -155.503 where: short stacking energy: -81.843 Base-Backbone interact. energy: 0.909 local terms energy: -90.548470 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. 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: -222.668073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.668073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.126690 (E_RNA) where: Base-Base interactions energy: -144.089 where: short stacking energy: -71.073 Base-Backbone interact. energy: -0.709 local terms energy: -83.328316 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 5.459 (S_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: 491 Temperature: 1.100000 Total energy: -249.876068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.876068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.022702 (E_RNA) where: Base-Base interactions energy: -173.192 where: short stacking energy: -76.287 Base-Backbone interact. energy: -0.001 local terms energy: -81.829548 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 5.147 (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: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -199.467615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.467615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.845095 (E_RNA) where: Base-Base interactions energy: -127.203 where: short stacking energy: -76.394 Base-Backbone interact. energy: -0.226 local terms energy: -76.416058 where: bonds (distance) C4'-P energy: -8.088 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. 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: -144.322380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.322380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.240899 (E_RNA) where: Base-Base interactions energy: -65.089 where: short stacking energy: -52.262 Base-Backbone interact. energy: -0.225 local terms energy: -80.926505 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -9.891 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: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -151.550464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.550464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.720305 (E_RNA) where: Base-Base interactions energy: -80.967 where: short stacking energy: -48.024 Base-Backbone interact. energy: -0.230 local terms energy: -72.523145 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -10.142 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: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -126.008278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.008278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.460604 (E_RNA) where: Base-Base interactions energy: -59.969 where: short stacking energy: -39.811 Base-Backbone interact. energy: -0.425 local terms energy: -68.066352 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -2.966 tors. eta vs tors. theta energy: -6.430 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: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -105.020411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.020411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.802143 (E_RNA) where: Base-Base interactions energy: -48.882 where: short stacking energy: -22.055 Base-Backbone interact. energy: -1.407 local terms energy: -56.513715 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -4.577 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: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -269.313229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.313229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.743514 (E_RNA) where: Base-Base interactions energy: -178.867 where: short stacking energy: -82.017 Base-Backbone interact. energy: -0.821 local terms energy: -97.054788 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 7.430 (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: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -258.343273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.343273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.054662 (E_RNA) where: Base-Base interactions energy: -176.128 where: short stacking energy: -81.645 Base-Backbone interact. energy: -0.291 local terms energy: -89.635802 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -230.639925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.639925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.665231 (E_RNA) where: Base-Base interactions energy: -147.251 where: short stacking energy: -82.156 Base-Backbone interact. energy: -0.040 local terms energy: -89.374451 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -241.313277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.313277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.627937 (E_RNA) where: Base-Base interactions energy: -154.530 where: short stacking energy: -82.293 Base-Backbone interact. energy: -0.205 local terms energy: -93.893151 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -239.460148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.460148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.687488 (E_RNA) where: Base-Base interactions energy: -158.655 where: short stacking energy: -66.568 Base-Backbone interact. energy: -0.356 local terms energy: -88.677160 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 8.227 (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: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -188.682599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.682599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.769340 (E_RNA) where: Base-Base interactions energy: -104.670 where: short stacking energy: -61.207 Base-Backbone interact. energy: -0.636 local terms energy: -87.463923 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 4.087 (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: 492 Temperature: 1.200000 Total energy: -158.297545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.297545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.618699 (E_RNA) where: Base-Base interactions energy: -96.426 where: short stacking energy: -46.847 Base-Backbone interact. energy: -0.156 local terms energy: -66.036775 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 4.321 (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: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -119.582045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.582045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.073240 (E_RNA) where: Base-Base interactions energy: -61.775 where: short stacking energy: -49.172 Base-Backbone interact. energy: -0.363 local terms energy: -65.935704 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 8.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -112.868387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.868387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.719379 (E_RNA) where: Base-Base interactions energy: -56.519 where: short stacking energy: -41.922 Base-Backbone interact. energy: -0.296 local terms energy: -56.903674 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -1.033 tors. eta vs tors. theta energy: 0.816 Dist. restrs. and SS energy: 0.851 (S_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: 492 Temperature: 1.350000 Total energy: -104.530033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.530033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.276985 (E_RNA) where: Base-Base interactions energy: -54.494 where: short stacking energy: -41.048 Base-Backbone interact. energy: -0.241 local terms energy: -53.542704 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -2.526 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: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -272.301039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.301039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.205417 (E_RNA) where: Base-Base interactions energy: -186.554 where: short stacking energy: -87.315 Base-Backbone interact. energy: -0.233 local terms energy: -91.418104 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 5.904 (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: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -257.368987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.368987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.420754 (E_RNA) where: Base-Base interactions energy: -172.951 where: short stacking energy: -86.248 Base-Backbone interact. energy: -1.056 local terms energy: -89.413172 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 6.052 (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: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -241.452966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.452966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.652769 (E_RNA) where: Base-Base interactions energy: -170.337 where: short stacking energy: -62.248 Base-Backbone interact. energy: -0.565 local terms energy: -75.750733 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -10.064 Dist. restrs. and SS energy: 5.200 (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: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -254.182940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.182940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.864230 (E_RNA) where: Base-Base interactions energy: -169.079 where: short stacking energy: -74.807 Base-Backbone interact. energy: -1.112 local terms energy: -90.672290 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. 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: -214.455002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.455002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.312196 (E_RNA) where: Base-Base interactions energy: -138.074 where: short stacking energy: -77.534 Base-Backbone interact. energy: -0.257 local terms energy: -84.980409 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -188.048693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.048693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.851608 (E_RNA) where: Base-Base interactions energy: -117.757 where: short stacking energy: -60.118 Base-Backbone interact. energy: -0.096 local terms energy: -74.998204 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. 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: -151.269291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.269291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.353306 (E_RNA) where: Base-Base interactions energy: -84.747 where: short stacking energy: -59.761 Base-Backbone interact. energy: -0.272 local terms energy: -68.335075 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -13.148 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: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -120.512299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.512299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.673517 (E_RNA) where: Base-Base interactions energy: -63.556 where: short stacking energy: -35.552 Base-Backbone interact. energy: -0.374 local terms energy: -57.743760 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: 0.924 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -151.240125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.240125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.595583 (E_RNA) where: Base-Base interactions energy: -89.428 where: short stacking energy: -56.365 Base-Backbone interact. energy: -0.102 local terms energy: -66.065565 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -3.727 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 4.355 (S_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: 493 Temperature: 1.350000 Total energy: -104.702281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.702281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.450473 (E_RNA) where: Base-Base interactions energy: -44.251 where: short stacking energy: -32.470 Base-Backbone interact. energy: -0.144 local terms energy: -63.056075 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -6.417 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 2.748 (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: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -256.481756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.481756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.464621 (E_RNA) where: Base-Base interactions energy: -170.352 where: short stacking energy: -82.091 Base-Backbone interact. energy: -0.147 local terms energy: -91.965672 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 5.983 (S_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: 494 Temperature: 0.950000 Total energy: -271.162495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.162495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.894900 (E_RNA) where: Base-Base interactions energy: -194.771 where: short stacking energy: -78.295 Base-Backbone interact. energy: -1.122 local terms energy: -84.002313 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -249.444467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.444467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.966323 (E_RNA) where: Base-Base interactions energy: -167.963 where: short stacking energy: -74.295 Base-Backbone interact. energy: -0.220 local terms energy: -86.783742 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -244.412802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.412802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.195599 (E_RNA) where: Base-Base interactions energy: -170.667 where: short stacking energy: -80.314 Base-Backbone interact. energy: 0.047 local terms energy: -79.575858 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 5.783 (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: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -206.545107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.545107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.776283 (E_RNA) where: Base-Base interactions energy: -127.007 where: short stacking energy: -75.209 Base-Backbone interact. energy: -0.536 local terms energy: -83.233478 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -191.672027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.672027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.968961 (E_RNA) where: Base-Base interactions energy: -124.467 where: short stacking energy: -67.558 Base-Backbone interact. energy: 0.652 local terms energy: -72.153650 where: bonds (distance) C4'-P energy: -7.918 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 4.297 (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: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -136.369662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.369662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.740075 (E_RNA) where: Base-Base interactions energy: -75.424 where: short stacking energy: -56.455 Base-Backbone interact. energy: -0.411 local terms energy: -64.905365 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 4.370 (S_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: -122.872049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.872049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.645452 (E_RNA) where: Base-Base interactions energy: -54.786 where: short stacking energy: -36.986 Base-Backbone interact. energy: -1.206 local terms energy: -69.653913 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -131.894243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.894243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.481654 (E_RNA) where: Base-Base interactions energy: -74.664 where: short stacking energy: -46.342 Base-Backbone interact. energy: -0.152 local terms energy: -62.665661 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -10.800 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -118.814294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.814294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.715920 (E_RNA) where: Base-Base interactions energy: -52.520 where: short stacking energy: -43.510 Base-Backbone interact. energy: -0.154 local terms energy: -71.041835 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 4.902 (S_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: 495 Temperature: 0.900000 Total energy: -263.780463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.780463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.477150 (E_RNA) where: Base-Base interactions energy: -171.018 where: short stacking energy: -90.905 Base-Backbone interact. energy: -0.013 local terms energy: -100.446063 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -277.017515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.017515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.239254 (E_RNA) where: Base-Base interactions energy: -194.987 where: short stacking energy: -84.535 Base-Backbone interact. energy: -0.099 local terms energy: -90.153550 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 8.222 (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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -262.434227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.434227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.061688 (E_RNA) where: Base-Base interactions energy: -174.497 where: short stacking energy: -84.856 Base-Backbone interact. energy: -0.348 local terms energy: -92.216896 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 4.627 (S_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: 495 Temperature: 1.050000 Total energy: -245.573933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.573933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.880730 (E_RNA) where: Base-Base interactions energy: -162.305 where: short stacking energy: -70.748 Base-Backbone interact. energy: -1.572 local terms energy: -86.003602 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -203.875424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.875424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.260739 (E_RNA) where: Base-Base interactions energy: -124.421 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.174 local terms energy: -82.666473 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -211.879217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.879217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.521624 (E_RNA) where: Base-Base interactions energy: -130.839 where: short stacking energy: -69.570 Base-Backbone interact. energy: -0.259 local terms energy: -82.423509 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -141.009045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.009045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.946319 (E_RNA) where: Base-Base interactions energy: -83.954 where: short stacking energy: -42.225 Base-Backbone interact. energy: -0.366 local terms energy: -63.626304 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 6.937 (S_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: 495 Temperature: 1.250000 Total energy: -109.416928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.416928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.805498 (E_RNA) where: Base-Base interactions energy: -52.408 where: short stacking energy: -38.542 Base-Backbone interact. energy: 1.550 local terms energy: -63.947899 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: 0.543 Dist. restrs. and SS energy: 5.389 (S_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: 495 Temperature: 1.300000 Total energy: -110.353797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.353797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.196454 (E_RNA) where: Base-Base interactions energy: -57.026 where: short stacking energy: -35.153 Base-Backbone interact. energy: -0.127 local terms energy: -56.043641 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -0.049 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 2.843 (S_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: 495 Temperature: 1.350000 Total energy: -123.019637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.019637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.092717 (E_RNA) where: Base-Base interactions energy: -68.836 where: short stacking energy: -56.150 Base-Backbone interact. energy: 0.563 local terms energy: -57.819167 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 3.073 (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: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -278.066361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.066361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.100535 (E_RNA) where: Base-Base interactions energy: -186.724 where: short stacking energy: -82.507 Base-Backbone interact. energy: -0.077 local terms energy: -98.299546 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -259.670981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.670981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.526637 (E_RNA) where: Base-Base interactions energy: -166.894 where: short stacking energy: -96.613 Base-Backbone interact. energy: -0.001 local terms energy: -101.631668 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -272.591055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.591055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.811889 (E_RNA) where: Base-Base interactions energy: -187.746 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.127 local terms energy: -92.938291 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 8.221 (S_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: 496 Temperature: 1.050000 Total energy: -250.120022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.120022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.088537 (E_RNA) where: Base-Base interactions energy: -165.798 where: short stacking energy: -83.756 Base-Backbone interact. energy: -0.512 local terms energy: -87.778242 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. 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: -211.133204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.133204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.518907 (E_RNA) where: Base-Base interactions energy: -127.824 where: short stacking energy: -62.123 Base-Backbone interact. energy: -0.688 local terms energy: -84.006683 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -14.092 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: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -202.479101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.479101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.207043 (E_RNA) where: Base-Base interactions energy: -120.045 where: short stacking energy: -65.298 Base-Backbone interact. energy: 0.051 local terms energy: -86.212393 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -121.097475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.097475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.279623 (E_RNA) where: Base-Base interactions energy: -57.758 where: short stacking energy: -31.950 Base-Backbone interact. energy: 0.358 local terms energy: -65.879306 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -3.989 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: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -115.164264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.164264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.574207 (E_RNA) where: Base-Base interactions energy: -53.542 where: short stacking energy: -34.014 Base-Backbone interact. energy: -0.533 local terms energy: -65.499050 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 4.410 (S_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: 496 Temperature: 1.300000 Total energy: -142.662160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.662160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.854521 (E_RNA) where: Base-Base interactions energy: -72.279 where: short stacking energy: -49.223 Base-Backbone interact. energy: -0.026 local terms energy: -73.549366 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 3.192 (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: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -110.411890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.411890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.365230 (E_RNA) where: Base-Base interactions energy: -61.970 where: short stacking energy: -52.321 Base-Backbone interact. energy: -0.133 local terms energy: -52.261922 where: bonds (distance) C4'-P energy: -6.749 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 3.953 (S_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: 497 Temperature: 0.900000 Total energy: -282.136004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.136004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.074566 (E_RNA) where: Base-Base interactions energy: -191.305 where: short stacking energy: -81.160 Base-Backbone interact. energy: 0.365 local terms energy: -100.135243 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 8.939 (S_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: 497 Temperature: 0.950000 Total energy: -268.019383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.019383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.575056 (E_RNA) where: Base-Base interactions energy: -168.890 where: short stacking energy: -98.556 Base-Backbone interact. energy: -0.008 local terms energy: -107.676664 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -266.211410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.211410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.502945 (E_RNA) where: Base-Base interactions energy: -184.495 where: short stacking energy: -76.980 Base-Backbone interact. energy: 0.240 local terms energy: -90.247856 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -210.547176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.547176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.415623 (E_RNA) where: Base-Base interactions energy: -121.508 where: short stacking energy: -68.393 Base-Backbone interact. energy: -0.524 local terms energy: -89.384095 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -224.972081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.972081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.767873 (E_RNA) where: Base-Base interactions energy: -149.943 where: short stacking energy: -67.225 Base-Backbone interact. energy: -0.082 local terms energy: -76.743450 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -17.711 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: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -194.395211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.395211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.347129 (E_RNA) where: Base-Base interactions energy: -121.990 where: short stacking energy: -63.048 Base-Backbone interact. energy: -0.217 local terms energy: -77.139914 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -166.226982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.226982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.531767 (E_RNA) where: Base-Base interactions energy: -90.529 where: short stacking energy: -56.563 Base-Backbone interact. energy: 0.762 local terms energy: -80.764937 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 4.305 (S_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: 497 Temperature: 1.250000 Total energy: -126.181470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.181470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.455560 (E_RNA) where: Base-Base interactions energy: -73.251 where: short stacking energy: -38.831 Base-Backbone interact. energy: -0.124 local terms energy: -54.080230 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -9.692 flat angles C4'-P-C4' energy: -10.535 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -3.589 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: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -132.654760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.654760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.094585 (E_RNA) where: Base-Base interactions energy: -67.170 where: short stacking energy: -48.697 Base-Backbone interact. energy: 1.568 local terms energy: -73.491929 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -12.346 Dist. restrs. and SS energy: 6.440 (S_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: 497 Temperature: 1.350000 Total energy: -98.262199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.262199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.404077 (E_RNA) where: Base-Base interactions energy: -45.438 where: short stacking energy: -27.524 Base-Backbone interact. energy: 0.098 local terms energy: -56.064381 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -276.062391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.062391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.504024 (E_RNA) where: Base-Base interactions energy: -191.398 where: short stacking energy: -79.746 Base-Backbone interact. energy: -0.531 local terms energy: -90.574721 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 6.442 (S_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: 498 Temperature: 0.950000 Total energy: -252.173694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.173694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.468796 (E_RNA) where: Base-Base interactions energy: -156.647 where: short stacking energy: -82.951 Base-Backbone interact. energy: -0.066 local terms energy: -102.755360 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -264.748130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.748130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.103650 (E_RNA) where: Base-Base interactions energy: -186.026 where: short stacking energy: -77.117 Base-Backbone interact. energy: -1.135 local terms energy: -83.941864 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -204.137966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.137966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.040339 (E_RNA) where: Base-Base interactions energy: -132.778 where: short stacking energy: -78.517 Base-Backbone interact. energy: -0.609 local terms energy: -74.652597 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. 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: -210.712779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.712779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.771270 (E_RNA) where: Base-Base interactions energy: -126.119 where: short stacking energy: -67.621 Base-Backbone interact. energy: -0.149 local terms energy: -86.503915 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -181.013488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.013488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.701414 (E_RNA) where: Base-Base interactions energy: -127.280 where: short stacking energy: -59.469 Base-Backbone interact. energy: 0.979 local terms energy: -61.399716 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -7.102 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -130.673865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.673865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.742065 (E_RNA) where: Base-Base interactions energy: -73.416 where: short stacking energy: -45.692 Base-Backbone interact. energy: 0.718 local terms energy: -61.044290 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 3.068 (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: 498 Temperature: 1.250000 Total energy: -134.819615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.819615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.717270 (E_RNA) where: Base-Base interactions energy: -72.906 where: short stacking energy: -38.698 Base-Backbone interact. energy: 4.176 local terms energy: -71.987303 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 5.898 (S_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: 498 Temperature: 1.300000 Total energy: -159.296910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.296910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.154488 (E_RNA) where: Base-Base interactions energy: -83.235 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.079 local terms energy: -81.840496 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 5.858 (S_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: -96.012214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.012214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.250478 (E_RNA) where: Base-Base interactions energy: -39.815 where: short stacking energy: -38.063 Base-Backbone interact. energy: -0.221 local terms energy: -59.213954 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 3.238 (S_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: 499 Temperature: 0.900000 Total energy: -287.258984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.258984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.186540 (E_RNA) where: Base-Base interactions energy: -195.912 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.625 local terms energy: -97.649511 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 6.928 (S_DIST_RNA) chem. 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: -275.668074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.668074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.865087 (E_RNA) where: Base-Base interactions energy: -188.790 where: short stacking energy: -93.692 Base-Backbone interact. energy: -0.714 local terms energy: -92.361156 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 6.197 (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: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -244.020320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.020320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.627404 (E_RNA) where: Base-Base interactions energy: -153.266 where: short stacking energy: -85.810 Base-Backbone interact. energy: -0.016 local terms energy: -97.344845 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 6.607 (S_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: -210.531147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.531147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.299327 (E_RNA) where: Base-Base interactions energy: -127.898 where: short stacking energy: -70.372 Base-Backbone interact. energy: -0.112 local terms energy: -89.289467 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -221.821632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.821632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.942414 (E_RNA) where: Base-Base interactions energy: -139.335 where: short stacking energy: -73.484 Base-Backbone interact. energy: -0.518 local terms energy: -86.090019 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 4.121 (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: 499 Temperature: 1.150000 Total energy: -207.785166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.785166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.268065 (E_RNA) where: Base-Base interactions energy: -145.393 where: short stacking energy: -64.502 Base-Backbone interact. energy: -1.803 local terms energy: -62.071448 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -2.484 tors. eta vs tors. theta energy: -13.073 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: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -144.637346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.637346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.359529 (E_RNA) where: Base-Base interactions energy: -83.389 where: short stacking energy: -66.286 Base-Backbone interact. energy: -0.406 local terms energy: -64.564655 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 3.722 (S_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: 499 Temperature: 1.250000 Total energy: -148.801955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.801955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.467388 (E_RNA) where: Base-Base interactions energy: -74.547 where: short stacking energy: -49.738 Base-Backbone interact. energy: -0.708 local terms energy: -79.211901 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 5.665 (S_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: 499 Temperature: 1.300000 Total energy: -167.503066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.503066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.444704 (E_RNA) where: Base-Base interactions energy: -112.483 where: short stacking energy: -61.307 Base-Backbone interact. energy: 0.390 local terms energy: -58.350799 where: bonds (distance) C4'-P energy: -8.194 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 2.942 (S_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: -98.588634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.588634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.967103 (E_RNA) where: Base-Base interactions energy: -50.221 where: short stacking energy: -31.723 Base-Backbone interact. energy: -0.790 local terms energy: -53.956029 where: bonds (distance) C4'-P energy: -8.863 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -279.264401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.264401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.477021 (E_RNA) where: Base-Base interactions energy: -192.500 where: short stacking energy: -91.008 Base-Backbone interact. energy: -1.112 local terms energy: -92.865037 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -274.394226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.394226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.341721 (E_RNA) where: Base-Base interactions energy: -200.016 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.165 local terms energy: -82.160412 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 7.947 (S_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: 500 Temperature: 1.000000 Total energy: -240.083383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.083383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.485627 (E_RNA) where: Base-Base interactions energy: -146.867 where: short stacking energy: -79.916 Base-Backbone interact. energy: -0.024 local terms energy: -100.595044 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 7.402 (S_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: -221.869767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.869767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.058574 (E_RNA) where: Base-Base interactions energy: -138.688 where: short stacking energy: -85.998 Base-Backbone interact. energy: -0.189 local terms energy: -85.181288 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -19.105 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: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -217.476594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.476594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.273486 (E_RNA) where: Base-Base interactions energy: -142.037 where: short stacking energy: -61.795 Base-Backbone interact. energy: 0.006 local terms energy: -82.242785 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 6.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -187.264845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.264845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.845675 (E_RNA) where: Base-Base interactions energy: -111.588 where: short stacking energy: -62.881 Base-Backbone interact. energy: -1.017 local terms energy: -76.241256 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -14.815 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: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -155.402518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.402518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.262405 (E_RNA) where: Base-Base interactions energy: -87.468 where: short stacking energy: -61.570 Base-Backbone interact. energy: -0.285 local terms energy: -71.509951 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -109.272877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.272877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.053604 (E_RNA) where: Base-Base interactions energy: -54.598 where: short stacking energy: -31.589 Base-Backbone interact. energy: -0.122 local terms energy: -61.333885 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -0.011 Dist. restrs. and SS energy: 6.781 (S_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: 500 Temperature: 1.300000 Total energy: -129.041570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.041570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.345677 (E_RNA) where: Base-Base interactions energy: -82.230 where: short stacking energy: -48.029 Base-Backbone interact. energy: 0.026 local terms energy: -52.140978 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -1.916 tors. eta vs tors. theta energy: -6.743 Dist. restrs. and SS energy: 5.304 (S_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: 500 Temperature: 1.350000 Total energy: -114.698558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.698558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.046789 (E_RNA) where: Base-Base interactions energy: -52.348 where: short stacking energy: -34.945 Base-Backbone interact. energy: -0.131 local terms energy: -64.568428 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -283.616317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.616317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.039415 (E_RNA) where: Base-Base interactions energy: -191.805 where: short stacking energy: -88.204 Base-Backbone interact. energy: -1.737 local terms energy: -96.497338 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -278.876081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.876081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.386602 (E_RNA) where: Base-Base interactions energy: -191.122 where: short stacking energy: -78.313 Base-Backbone interact. energy: -0.450 local terms energy: -94.814611 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -222.428609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.428609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.289222 (E_RNA) where: Base-Base interactions energy: -143.149 where: short stacking energy: -69.558 Base-Backbone interact. energy: -0.869 local terms energy: -85.270578 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -206.671102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.671102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.652154 (E_RNA) where: Base-Base interactions energy: -135.163 where: short stacking energy: -59.664 Base-Backbone interact. energy: -0.649 local terms energy: -77.840201 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -11.798 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -210.022558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.022558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.247903 (E_RNA) where: Base-Base interactions energy: -127.978 where: short stacking energy: -77.101 Base-Backbone interact. energy: -0.211 local terms energy: -86.059254 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 4.225 (S_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: 501 Temperature: 1.150000 Total energy: -148.952993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.952993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.335927 (E_RNA) where: Base-Base interactions energy: -85.849 where: short stacking energy: -57.201 Base-Backbone interact. energy: -0.868 local terms energy: -66.619383 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -195.966271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.966271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.880089 (E_RNA) where: Base-Base interactions energy: -113.782 where: short stacking energy: -57.644 Base-Backbone interact. energy: 2.581 local terms energy: -85.679716 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -126.414784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.414784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.486830 (E_RNA) where: Base-Base interactions energy: -57.421 where: short stacking energy: -34.983 Base-Backbone interact. energy: -0.173 local terms energy: -69.892588 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -112.879611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.879611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.622530 (E_RNA) where: Base-Base interactions energy: -51.113 where: short stacking energy: -37.902 Base-Backbone interact. energy: 1.539 local terms energy: -67.048614 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 3.743 (S_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: 501 Temperature: 1.350000 Total energy: -128.089819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.089819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.518191 (E_RNA) where: Base-Base interactions energy: -74.959 where: short stacking energy: -38.149 Base-Backbone interact. energy: -0.352 local terms energy: -58.207499 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 22278283 moves confirmed later: 25541055 all moves confirmed: 47819338 percent of confirmed moves: 5.977417 current total energy: -249.169212 recalc. total energy: -249.169212 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 21801321 moves confirmed later: 24873736 all moves confirmed: 46675057 percent of confirmed moves: 5.834382 current total energy: -217.474091 recalc. total energy: -217.474091 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 23482968 moves confirmed later: 27099775 all moves confirmed: 50582743 percent of confirmed moves: 6.322843 current total energy: -198.750123 recalc. total energy: -198.750123 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 18791120 moves confirmed later: 21063029 all moves confirmed: 39854149 percent of confirmed moves: 4.981769 current total energy: -151.221967 recalc. total energy: -151.221967 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 23468948 moves confirmed later: 27092912 all moves confirmed: 50561860 percent of confirmed moves: 6.320233 current total energy: -114.102913 recalc. total energy: -114.102913 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 20595469 moves confirmed later: 23362619 all moves confirmed: 43958088 percent of confirmed moves: 5.494761 current total energy: -153.436885 recalc. total energy: -153.436885 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 21574547 moves confirmed later: 24623880 all moves confirmed: 46198427 percent of confirmed moves: 5.774803 current total energy: -122.946570 recalc. total energy: -122.946570 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 25832618 moves confirmed later: 30063051 all moves confirmed: 55895669 percent of confirmed moves: 6.986959 current total energy: -87.973424 recalc. total energy: -87.973424 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 28584003 moves confirmed later: 33567324 all moves confirmed: 62151327 percent of confirmed moves: 7.768916 current total energy: -53.737448 recalc. total energy: -53.737448 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 24982969 moves confirmed later: 28956322 all moves confirmed: 53939291 percent of confirmed moves: 6.742411 current total energy: -47.998954 recalc. total energy: -47.998954 out arg RESULTS//1/Aptamer1-a4e056b3_01 Time of doing 8000000 iterations: 4073.779 seconds